N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide

C38H45FN6O5S2 — CID 66670478

IUPACN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide
SMILESCOC1(Cc2ccccc2F)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C38H45FN6O5S2/c1-43(2)22-19-30(27-51-32-10-5-4-6-11-32)41-35-18-17-33(25-36(35)45(46)47)52(48,49)42-37(40)28-13-15-31(16-14-28)44-23-20-38(50-3,21-24-44)26-29-9-7-8-12-34(29)39/h4-18,25,30,41H,19-24,26-27H2,1-3H3,(H2,40,42)/t30-/m1/s1
InChIKeySDXRVSDICLWSKH-SSEXGKCCSA-N
MW748.95 g/mol
LogP6.58
Rot. Bonds16

About N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide

N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide (PubChem CID 66670478) has the molecular formula C38H45FN6O5S2 and a molecular weight of 748.95 g/mol. Its IUPAC name is N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide
PubChem CID66670478
Molecular FormulaC38H45FN6O5S2
Molecular Weight748.95 g/mol
Exact Mass748.29
IUPAC NameN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide
SMILESCOC1(Cc2ccccc2F)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C38H45FN6O5S2/c1-43(2)22-19-30(27-51-32-10-5-4-6-11-32)41-35-18-17-33(25-36(35)45(46)47)52(48,49)42-37(40)28-13-15-31(16-14-28)44-23-20-38(50-3,21-24-44)26-29-9-7-8-12-34(29)39/h4-18,25,30,41H,19-24,26-27H2,1-3H3,(H2,40,42)/t30-/m1/s1
InChIKeySDXRVSDICLWSKH-SSEXGKCCSA-N
XLogP6.58
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide
CID 59186615
N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzenecarboximidamide
CID 11564004
4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide
CID 11520338
4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide
CID 66670640
4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
CID 87098857
4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069674
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide
CID 67251835
4-[4-[[2-(4-aminophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 163288307
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 52941663
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide (CID 66670478) is N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide is COC1(Cc2ccccc2F)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide?
The InChIKey is SDXRVSDICLWSKH-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H45FN6O5S2/c1-43(2)22-19-30(27-51-32-10-5-4-6-11-32)41-35-18-17-33(25-36(35)45(46)47)52(48,49)42-37(40)28-13-15-31(16-14-28)44-23-20-38(50-3,21-24-44)26-29-9-7-8-12-34(29)39/h4-18,25,30,41H,19-24,26-27H2,1-3H3,(H2,40,42)/t30-/m1/s1.
What are the key properties of N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide?
N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide has a molecular weight of 748.95 g/mol, XLogP of 6.58, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 66670478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).