N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide

C27H31ClFN3O4S — CID 42824317

IUPACN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)Cn1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C27H31ClFN3O4S/c1-19(2)15-32-24(14-30-27(32)37(34,35)18-20-5-3-6-22(28)13-20)16-31(17-25-7-4-12-36-25)26(33)21-8-10-23(29)11-9-21/h3,5-6,8-11,13-14,19,25H,4,7,12,15-18H2,1-2H3
InChIKeyGEHWTSIOKQZXEP-UHFFFAOYSA-N
MW548.08 g/mol
LogP5.13
Rot. Bonds10

About N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42824317) has the molecular formula C27H31ClFN3O4S and a molecular weight of 548.08 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42824317
Molecular FormulaC27H31ClFN3O4S
Molecular Weight548.08 g/mol
Exact Mass547.17
IUPAC NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)Cn1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C27H31ClFN3O4S/c1-19(2)15-32-24(14-30-27(32)37(34,35)18-20-5-3-6-22(28)13-20)16-31(17-25-7-4-12-36-25)26(33)21-8-10-23(29)11-9-21/h3,5-6,8-11,13-14,19,25H,4,7,12,15-18H2,1-2H3
InChIKeyGEHWTSIOKQZXEP-UHFFFAOYSA-N
XLogP5.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
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-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide (CID 42824317) is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide is CC(C)Cn1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GEHWTSIOKQZXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O4S/c1-19(2)15-32-24(14-30-27(32)37(34,35)18-20-5-3-6-22(28)13-20)16-31(17-25-7-4-12-36-25)26(33)21-8-10-23(29)11-9-21/h3,5-6,8-11,13-14,19,25H,4,7,12,15-18H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 548.08 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42824317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).