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

C26H29ClFN3O4S — CID 83280759

IUPACN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C26H29ClFN3O4S/c1-18(2)31-23(14-29-26(31)36(33,34)17-19-5-3-6-21(27)13-19)15-30(16-24-7-4-12-35-24)25(32)20-8-10-22(28)11-9-20/h3,5-6,8-11,13-14,18,24H,4,7,12,15-17H2,1-2H3
InChIKeyCLKQXANSPZDBQQ-UHFFFAOYSA-N
MW534.05 g/mol
LogP5.05
Rot. Bonds9

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

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 83280759) has the molecular formula C26H29ClFN3O4S and a molecular weight of 534.05 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID83280759
Molecular FormulaC26H29ClFN3O4S
Molecular Weight534.05 g/mol
Exact Mass533.16
IUPAC NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C26H29ClFN3O4S/c1-18(2)31-23(14-29-26(31)36(33,34)17-19-5-3-6-21(27)13-19)15-30(16-24-7-4-12-35-24)25(32)20-8-10-22(28)11-9-20/h3,5-6,8-11,13-14,18,24H,4,7,12,15-17H2,1-2H3
InChIKeyCLKQXANSPZDBQQ-UHFFFAOYSA-N
XLogP5.05
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
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
4-methyl-N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146634
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 42824244
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
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-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
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-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide (CID 83280759) is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide is CC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CLKQXANSPZDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O4S/c1-18(2)31-23(14-29-26(31)36(33,34)17-19-5-3-6-21(27)13-19)15-30(16-24-7-4-12-35-24)25(32)20-8-10-22(28)11-9-20/h3,5-6,8-11,13-14,18,24H,4,7,12,15-17H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide?
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 534.05 g/mol, XLogP of 5.05, 9 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-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 83280759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).