(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C22H28N4O3S2 — CID 41169277

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C22H28N4O3S2/c1-5-14(3)17-9-7-8-10-18(17)24-21(27)15(4)30-22-25-19-13-16(31(23,28)29)11-12-20(19)26(22)6-2/h7-15H,5-6H2,1-4H3,(H,24,27)(H2,23,28,29)/t14-,15-/m0/s1
InChIKeyZUGHDWJVHPOHFK-GJZGRUSLSA-N
MW460.63 g/mol
LogP4.34
Rot. Bonds8

About (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 41169277) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID41169277
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C22H28N4O3S2/c1-5-14(3)17-9-7-8-10-18(17)24-21(27)15(4)30-22-25-19-13-16(31(23,28)29)11-12-20(19)26(22)6-2/h7-15H,5-6H2,1-4H3,(H,24,27)(H2,23,28,29)/t14-,15-/m0/s1
InChIKeyZUGHDWJVHPOHFK-GJZGRUSLSA-N
XLogP4.34
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 25399273
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 41155896
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032
(2S)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 25330741
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 41169277) is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is ZUGHDWJVHPOHFK-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-5-14(3)17-9-7-8-10-18(17)24-21(27)15(4)30-22-25-19-13-16(31(23,28)29)11-12-20(19)26(22)6-2/h7-15H,5-6H2,1-4H3,(H,24,27)(H2,23,28,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 460.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 41169277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).