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

C29H27ClFN3O3S — CID 42825476

IUPACN-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
SMILESO=C(c1cccc(Cl)c1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CC1
InChIInChI=1S/C29H27ClFN3O3S/c30-25-8-4-7-24(15-25)28(35)33(17-22-9-10-22)19-27-16-32-29(34(27)18-21-5-2-1-3-6-21)38(36,37)20-23-11-13-26(31)14-12-23/h1-8,11-16,22H,9-10,17-20H2
InChIKeyKPAPVTZYGOLEDH-UHFFFAOYSA-N
MW552.07 g/mol
LogP5.75
Rot. Bonds10

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

N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide (PubChem CID 42825476) has the molecular formula C29H27ClFN3O3S and a molecular weight of 552.07 g/mol. Its IUPAC name is N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide.

Molecular Properties

Compound NameN-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
PubChem CID42825476
Molecular FormulaC29H27ClFN3O3S
Molecular Weight552.07 g/mol
Exact Mass551.14
IUPAC NameN-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
SMILESO=C(c1cccc(Cl)c1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CC1
InChIInChI=1S/C29H27ClFN3O3S/c30-25-8-4-7-24(15-25)28(35)33(17-22-9-10-22)19-27-16-32-29(34(27)18-21-5-2-1-3-6-21)38(36,37)20-23-11-13-26(31)14-12-23/h1-8,11-16,22H,9-10,17-20H2
InChIKeyKPAPVTZYGOLEDH-UHFFFAOYSA-N
XLogP5.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(cyclopropylmethyl)-3,3-dimethylbutanamide
CID 83287503
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42825449

Frequently Asked Questions

What is the IUPAC name of N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide?
The IUPAC name of N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide (CID 42825476) is N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide.
What is the SMILES notation for N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide?
The canonical SMILES for N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide is O=C(c1cccc(Cl)c1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CC1.
What is the InChIKey of N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide?
The InChIKey is KPAPVTZYGOLEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3S/c30-25-8-4-7-24(15-25)28(35)33(17-22-9-10-22)19-27-16-32-29(34(27)18-21-5-2-1-3-6-21)38(36,37)20-23-11-13-26(31)14-12-23/h1-8,11-16,22H,9-10,17-20H2.
What are the key properties of N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide?
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide has a molecular weight of 552.07 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 42825476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).