(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C22H27FN4O3S — CID 41081163

IUPAC(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C22H27FN4O3S/c1-13(2)19(21-24-16-10-6-7-11-17(16)25-21)26-22(28)20(14(3)4)27-31(29,30)18-12-8-5-9-15(18)23/h5-14,19-20,27H,1-4H3,(H,24,25)(H,26,28)/t19-,20-/m0/s1
InChIKeyZALPDTPYVJPLPR-PMACEKPBSA-N
MW446.55 g/mol
LogP3.52
Rot. Bonds8

About (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 41081163) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID41081163
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C22H27FN4O3S/c1-13(2)19(21-24-16-10-6-7-11-17(16)25-21)26-22(28)20(14(3)4)27-31(29,30)18-12-8-5-9-15(18)23/h5-14,19-20,27H,1-4H3,(H,24,25)(H,26,28)/t19-,20-/m0/s1
InChIKeyZALPDTPYVJPLPR-PMACEKPBSA-N
XLogP3.52
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1H-benzimidazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 27649237
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-fluorobenzamide
CID 4779807
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 120503082
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
2-[(2-fluorophenyl)sulfonylamino]-N-[1-(furan-2-yl)ethyl]-3-methylbutanamide
CID 73419570
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-methylbutanamide
CID 18160979
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 3701693
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,4-dichloro-5-fluorobenzamide
CID 134059923

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 41081163) is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C.
What is the InChIKey of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is ZALPDTPYVJPLPR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-13(2)19(21-24-16-10-6-7-11-17(16)25-21)26-22(28)20(14(3)4)27-31(29,30)18-12-8-5-9-15(18)23/h5-14,19-20,27H,1-4H3,(H,24,25)(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 446.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 41081163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).