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

C26H32ClN3O4S — CID 42824337

IUPAC3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)c3cccc(Cl)c3)C(C)C)n2CC(C)C)c1
InChIInChI=1S/C26H32ClN3O4S/c1-18(2)15-30-23(16-29(19(3)4)25(31)21-9-7-10-22(27)13-21)14-28-26(30)35(32,33)17-20-8-6-11-24(12-20)34-5/h6-14,18-19H,15-17H2,1-5H3
InChIKeyNCIWCBCCBHHUGJ-UHFFFAOYSA-N
MW518.08 g/mol
LogP5.23
Rot. Bonds10

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

3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 42824337) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID42824337
Molecular FormulaC26H32ClN3O4S
Molecular Weight518.08 g/mol
Exact Mass517.18
IUPAC Name3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)c3cccc(Cl)c3)C(C)C)n2CC(C)C)c1
InChIInChI=1S/C26H32ClN3O4S/c1-18(2)15-30-23(16-29(19(3)4)25(31)21-9-7-10-22(27)13-21)14-28-26(30)35(32,33)17-20-8-6-11-24(12-20)34-5/h6-14,18-19H,15-17H2,1-5H3
InChIKeyNCIWCBCCBHHUGJ-UHFFFAOYSA-N
XLogP5.23
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511
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]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
CID 83287392
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
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-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
N-(2-methoxyethyl)-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83287436
3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 83287497
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
CID 83287438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide (CID 42824337) is 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide is COc1cccc(CS(=O)(=O)c2ncc(CN(C(=O)c3cccc(Cl)c3)C(C)C)n2CC(C)C)c1.
What is the InChIKey of 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is NCIWCBCCBHHUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-18(2)15-30-23(16-29(19(3)4)25(31)21-9-7-10-22(27)13-21)14-28-26(30)35(32,33)17-20-8-6-11-24(12-20)34-5/h6-14,18-19H,15-17H2,1-5H3.
What are the key properties of 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide?
3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 518.08 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42824337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).