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

C37H50FN7O5S2 — CID 59186615

IUPACN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide
SMILESCOC1(Cc2ccccc2F)CCC(N2CCN(/C(N)=N\S(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C37H50FN7O5S2/c1-42(2)20-17-29(27-51-31-10-5-4-6-11-31)40-34-14-13-32(25-35(34)45(46)47)52(48,49)41-36(39)44-23-21-43(22-24-44)30-15-18-37(50-3,19-16-30)26-28-9-7-8-12-33(28)38/h4-14,25,29-30,40H,15-24,26-27H2,1-3H3,(H2,39,41)/t29-,30?,37?/m1/s1
InChIKeyBHTHRIVWDVEDTQ-FUUUDBFUSA-N
MW755.98 g/mol
LogP5.45
Rot. Bonds15

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

N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide (PubChem CID 59186615) has the molecular formula C37H50FN7O5S2 and a molecular weight of 755.98 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-methoxycyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide
PubChem CID59186615
Molecular FormulaC37H50FN7O5S2
Molecular Weight755.98 g/mol
Exact Mass755.33
IUPAC NameN'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide
SMILESCOC1(Cc2ccccc2F)CCC(N2CCN(/C(N)=N\S(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C37H50FN7O5S2/c1-42(2)20-17-29(27-51-31-10-5-4-6-11-31)40-34-14-13-32(25-35(34)45(46)47)52(48,49)41-36(39)44-23-21-43(22-24-44)30-15-18-37(50-3,19-16-30)26-28-9-7-8-12-33(28)38/h4-14,25,29-30,40H,15-24,26-27H2,1-3H3,(H2,39,41)/t29-,30?,37?/m1/s1
InChIKeyBHTHRIVWDVEDTQ-FUUUDBFUSA-N
XLogP5.45
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 55.45
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'}

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Related Compounds

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
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091
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-3-fluoro-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
CID 54575991
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 51039624
(4aS)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;trihydrochloride
CID 140526523
(4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride
CID 69321941
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-[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-propan-2-ylsulfanylphenyl)methyl]piperazin-1-yl]benzamide
CID 67251835
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957

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-methoxycyclohexyl]piperazine-1-carboximidamide?
The IUPAC name of 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) is N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide.
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-methoxycyclohexyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide is COC1(Cc2ccccc2F)CCC(N2CCN(/C(N)=N\S(=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-methoxycyclohexyl]piperazine-1-carboximidamide?
The InChIKey is BHTHRIVWDVEDTQ-FUUUDBFUSA-N. The full InChI is InChI=1S/C37H50FN7O5S2/c1-42(2)20-17-29(27-51-31-10-5-4-6-11-31)40-34-14-13-32(25-35(34)45(46)47)52(48,49)41-36(39)44-23-21-43(22-24-44)30-15-18-37(50-3,19-16-30)26-28-9-7-8-12-33(28)38/h4-14,25,29-30,40H,15-24,26-27H2,1-3H3,(H2,39,41)/t29-,30?,37?/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-methoxycyclohexyl]piperazine-1-carboximidamide?
N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxycyclohexyl]piperazine-1-carboximidamide has a molecular weight of 755.98 g/mol, XLogP of 5.45, 15 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-methoxycyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59186615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).