(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C18H27N5O4S2 — CID 27964378

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H27N5O4S2/c1-6-9-23-14-8-7-12(29(19,26)27)10-13(14)20-17(23)28-11(2)15(24)21-16(25)22-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,19,26,27)(H2,21,22,24,25)/t11-/m0/s1
InChIKeyKRQNMJUYALLVIR-NSHDSACASA-N
MW441.58 g/mol
LogP2.20
Rot. Bonds6

About (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 27964378) has the molecular formula C18H27N5O4S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID27964378
Molecular FormulaC18H27N5O4S2
Molecular Weight441.58 g/mol
Exact Mass441.15
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H27N5O4S2/c1-6-9-23-14-8-7-12(29(19,26)27)10-13(14)20-17(23)28-11(2)15(24)21-16(25)22-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,19,26,27)(H2,21,22,24,25)/t11-/m0/s1
InChIKeyKRQNMJUYALLVIR-NSHDSACASA-N
XLogP2.20
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46815211
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 4816615
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 27964378) is (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CCCn1c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is KRQNMJUYALLVIR-NSHDSACASA-N. The full InChI is InChI=1S/C18H27N5O4S2/c1-6-9-23-14-8-7-12(29(19,26)27)10-13(14)20-17(23)28-11(2)15(24)21-16(25)22-18(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H2,19,26,27)(H2,21,22,24,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 441.58 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 27964378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).