4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide

C37H43N5O5S2 — CID 66670640

IUPAC4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2C)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C37H43N5O5S2/c1-27-10-8-9-11-29(27)25-37(47-4)20-22-41(23-21-37)30-16-14-28(15-17-30)35(38)40-49(45,46)32-18-19-33(34(24-32)42(43)44)39-36(2,3)26-48-31-12-6-5-7-13-31/h5-19,24,39H,20-23,25-26H2,1-4H3,(H2,38,40)
InChIKeyJCHKYXCROGDXRJ-UHFFFAOYSA-N
MW701.92 g/mol
LogP7.21
Rot. Bonds13

About 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide

4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide (PubChem CID 66670640) has the molecular formula C37H43N5O5S2 and a molecular weight of 701.92 g/mol. Its IUPAC name is 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide
PubChem CID66670640
Molecular FormulaC37H43N5O5S2
Molecular Weight701.92 g/mol
Exact Mass701.27
IUPAC Name4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2C)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C37H43N5O5S2/c1-27-10-8-9-11-29(27)25-37(47-4)20-22-41(23-21-37)30-16-14-28(15-17-30)35(38)40-49(45,46)32-18-19-33(34(24-32)42(43)44)39-36(2,3)26-48-31-12-6-5-7-13-31/h5-19,24,39H,20-23,25-26H2,1-4H3,(H2,38,40)
InChIKeyJCHKYXCROGDXRJ-UHFFFAOYSA-N
XLogP7.21
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide 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

4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide
CID 11520338
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
4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
CID 87098857
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
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
4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]-4-(2-piperidin-1-ylethoxy)piperidin-1-yl]benzoyl]benzenesulfonamide
CID 172832634
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
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'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide
CID 59186712
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
N-[7-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-[(2-phenylsulfanylcyclopentyl)amino]benzenesulfonamide
CID 67118813
N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
CID 66909639

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide?
The IUPAC name of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide (CID 66670640) is 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide.
What is the SMILES notation for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide?
The canonical SMILES for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide is COC1(Cc2ccccc2C)CCN(c2ccc(C(N)=NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide?
The InChIKey is JCHKYXCROGDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5S2/c1-27-10-8-9-11-29(27)25-37(47-4)20-22-41(23-21-37)30-16-14-28(15-17-30)35(38)40-49(45,46)32-18-19-33(34(24-32)42(43)44)39-36(2,3)26-48-31-12-6-5-7-13-31/h5-19,24,39H,20-23,25-26H2,1-4H3,(H2,38,40).
What are the key properties of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide?
4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide has a molecular weight of 701.92 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide is sourced from PubChem (CID 66670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).