N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide

C31H31N7O2S — CID 11330505

IUPACN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C31H31N7O2S/c1-35-22-31(34-24-35)41(39,40)38(20-26-8-12-28(13-9-26)27-6-4-3-5-7-27)17-16-37(21-30-19-33-23-36(30)2)29-14-10-25(18-32)11-15-29/h3-15,19,22-24H,16-17,20-21H2,1-2H3
InChIKeyMUGOBVVTADQYDA-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.59
Rot. Bonds11

About N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide (PubChem CID 11330505) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide
PubChem CID11330505
Molecular FormulaC31H31N7O2S
Molecular Weight565.70 g/mol
Exact Mass565.23
IUPAC NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C31H31N7O2S/c1-35-22-31(34-24-35)41(39,40)38(20-26-8-12-28(13-9-26)27-6-4-3-5-7-27)17-16-37(21-30-19-33-23-36(30)2)29-14-10-25(18-32)11-15-29/h3-15,19,22-24H,16-17,20-21H2,1-2H3
InChIKeyMUGOBVVTADQYDA-UHFFFAOYSA-N
XLogP4.59
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-benzyl-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11237384
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-(2-methylprop-2-en-1-yl)-1H-imidazole-4-sulfonamide
CID 11363291
N-(2-bromoprop-2-en-1-yl)-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11478097
Sulfonamide 12o
CID 11226024
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-Benzyl-N-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
N-[(1-bromonaphthalen-2-yl)methyl]-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11331099
N-benzyl-N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11364751
tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
CID 16086150
N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-4-sulfonamide
CID 16086180

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide?
The IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide (CID 11330505) is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide?
The InChIKey is MUGOBVVTADQYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c1-35-22-31(34-24-35)41(39,40)38(20-26-8-12-28(13-9-26)27-6-4-3-5-7-27)17-16-37(21-30-19-33-23-36(30)2)29-14-10-25(18-32)11-15-29/h3-15,19,22-24H,16-17,20-21H2,1-2H3.
What are the key properties of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide?
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide has a molecular weight of 565.70 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-[(4-phenylphenyl)methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 11330505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).