1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea

C27H30ClN5O3S — CID 151543042

IUPAC1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea
SMILESCCc1nc2c(Cl)cccc2n1-c1ccc(C(C)(C)CNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C27H30ClN5O3S/c1-4-24-31-25-22(28)6-5-7-23(25)33(24)20-12-10-19(11-13-20)27(2,3)17-30-26(34)32-37(35,36)21-14-8-18(16-29)9-15-21/h5-15H,4,16-17,29H2,1-3H3,(H2,30,32,34)
InChIKeyPYWLYVLMWYXVIG-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.67
Rot. Bonds8

About 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea (PubChem CID 151543042) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea
PubChem CID151543042
Molecular FormulaC27H30ClN5O3S
Molecular Weight540.09 g/mol
Exact Mass539.18
IUPAC Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea
SMILESCCc1nc2c(Cl)cccc2n1-c1ccc(C(C)(C)CNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C27H30ClN5O3S/c1-4-24-31-25-22(28)6-5-7-23(25)33(24)20-12-10-19(11-13-20)27(2,3)17-30-26(34)32-37(35,36)21-14-8-18(16-29)9-15-21/h5-15H,4,16-17,29H2,1-3H3,(H2,30,32,34)
InChIKeyPYWLYVLMWYXVIG-UHFFFAOYSA-N
XLogP4.67
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea with MolForge

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Related Compounds

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-chloro-6-ethylphenyl)ethyl]urea
CID 174454675
sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
CID 172811648
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
CID 152732774
1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea
CID 67099098
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
4-chloro-1-(4-methylsulfonylphenyl)benzimidazol-2-amine
CID 104836835
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356
2-ethyl-1-[4-(2-hydroxyethyl)phenyl]benzimidazole-4-carboxamide
CID 91103427
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-ethyl-5-methylphenyl)ethyl]urea
CID 174454589
4-(aminomethyl)-N-[2-(4-ethylphenyl)-2-methylpropyl]benzamide;hydrochloride
CID 119334153
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea (CID 151543042) is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea is CCc1nc2c(Cl)cccc2n1-c1ccc(C(C)(C)CNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea?
The InChIKey is PYWLYVLMWYXVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-4-24-31-25-22(28)6-5-7-23(25)33(24)20-12-10-19(11-13-20)27(2,3)17-30-26(34)32-37(35,36)21-14-8-18(16-29)9-15-21/h5-15H,4,16-17,29H2,1-3H3,(H2,30,32,34).
What are the key properties of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea?
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea has a molecular weight of 540.09 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea is sourced from PubChem (CID 151543042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).