3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide

C27H32ClN3O4S — CID 83280511

IUPAC3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
SMILESCOc1cccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)c3cccc(Cl)c3)n2CC(C)C)c1
InChIInChI=1S/C27H32ClN3O4S/c1-19(2)15-31-24(14-29-27(31)36(33,34)18-21-6-4-9-25(12-21)35-3)17-30(16-20-10-11-20)26(32)22-7-5-8-23(28)13-22/h4-9,12-14,19-20H,10-11,15-18H2,1-3H3
InChIKeyZMSGVOQMGMLFEN-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.23
Rot. Bonds11

About 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide

3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide (PubChem CID 83280511) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
PubChem CID83280511
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC Name3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
SMILESCOc1cccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)c3cccc(Cl)c3)n2CC(C)C)c1
InChIInChI=1S/C27H32ClN3O4S/c1-19(2)15-31-24(14-29-27(31)36(33,34)18-21-6-4-9-25(12-21)35-3)17-30(16-20-10-11-20)26(32)22-7-5-8-23(28)13-22/h4-9,12-14,19-20H,10-11,15-18H2,1-3H3
InChIKeyZMSGVOQMGMLFEN-UHFFFAOYSA-N
XLogP5.23
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42824337
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
N-(2-methoxyethyl)-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83287436
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide (CID 83280511) is 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide is COc1cccc(CS(=O)(=O)c2ncc(CN(CC3CC3)C(=O)c3cccc(Cl)c3)n2CC(C)C)c1.
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide?
The InChIKey is ZMSGVOQMGMLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-19(2)15-31-24(14-29-27(31)36(33,34)18-21-6-4-9-25(12-21)35-3)17-30(16-20-10-11-20)26(32)22-7-5-8-23(28)13-22/h4-9,12-14,19-20H,10-11,15-18H2,1-3H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide?
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide has a molecular weight of 530.09 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 83280511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).