(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide

C19H29N5O4S2 — CID 30442154

IUPAC(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C(=O)NC(N)=O)C(C)C)n2CC
InChIInChI=1S/C19H29N5O4S2/c1-6-23(7-2)30(27,28)13-9-10-15-14(11-13)21-19(24(15)8-3)29-16(12(4)5)17(25)22-18(20)26/h9-12,16H,6-8H2,1-5H3,(H3,20,22,25,26)/t16-/m0/s1
InChIKeyRABDJZXBFUVTEW-INIZCTEOSA-N
MW455.61 g/mol
LogP2.40
Rot. Bonds9

About (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide (PubChem CID 30442154) has the molecular formula C19H29N5O4S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
PubChem CID30442154
Molecular FormulaC19H29N5O4S2
Molecular Weight455.61 g/mol
Exact Mass455.17
IUPAC Name(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C(=O)NC(N)=O)C(C)C)n2CC
InChIInChI=1S/C19H29N5O4S2/c1-6-23(7-2)30(27,28)13-9-10-15-14(11-13)21-19(24(15)8-3)29-16(12(4)5)17(25)22-18(20)26/h9-12,16H,6-8H2,1-5H3,(H3,20,22,25,26)/t16-/m0/s1
InChIKeyRABDJZXBFUVTEW-INIZCTEOSA-N
XLogP2.40
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 4816615
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 35169814
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 4663274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide (CID 30442154) is (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C(=O)NC(N)=O)C(C)C)n2CC.
What is the InChIKey of (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide?
The InChIKey is RABDJZXBFUVTEW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N5O4S2/c1-6-23(7-2)30(27,28)13-9-10-15-14(11-13)21-19(24(15)8-3)29-16(12(4)5)17(25)22-18(20)26/h9-12,16H,6-8H2,1-5H3,(H3,20,22,25,26)/t16-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide has a molecular weight of 455.61 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide is sourced from PubChem (CID 30442154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).