N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide

C22H25ClN4O4S — CID 55942718

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25ClN4O4S/c1-14(2)20(21-24-17-5-3-4-6-18(17)25-21)26-22(28)15-7-8-16(23)19(13-15)32(29,30)27-9-11-31-12-10-27/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyWKONWDGMPGDOAN-FQEVSTJZSA-N
MW476.99 g/mol
LogP3.36
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 55942718) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID55942718
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25ClN4O4S/c1-14(2)20(21-24-17-5-3-4-6-18(17)25-21)26-22(28)15-7-8-16(23)19(13-15)32(29,30)27-9-11-31-12-10-27/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyWKONWDGMPGDOAN-FQEVSTJZSA-N
XLogP3.36
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55882295
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55415318
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 3701693
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474627
4-chloro-N-(5-methylhexan-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 42904495
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-5-carboxamide
CID 86206903
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-6-carboxamide
CID 124847703
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 41190663
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,4-dichloro-5-fluorobenzamide
CID 134059923
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
4-chloro-3-morpholin-4-ylsulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7581832
N-(1H-benzimidazol-2-yl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905920

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide (CID 55942718) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WKONWDGMPGDOAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-14(2)20(21-24-17-5-3-4-6-18(17)25-21)26-22(28)15-7-8-16(23)19(13-15)32(29,30)27-9-11-31-12-10-27/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 476.99 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55942718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).