(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

C22H26N4O3S2 — CID 42089259

IUPAC(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H26N4O3S2/c1-5-14-26-20-9-7-6-8-19(20)24-22(26)30-16(4)21(27)23-17-10-12-18(13-11-17)31(28,29)25-15(2)3/h5-13,15-16,25H,1,14H2,2-4H3,(H,23,27)/t16-/m0/s1
InChIKeyRGNWHRTZBRDWHG-INIZCTEOSA-N
MW458.61 g/mol
LogP4.03
Rot. Bonds9

About (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 42089259) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID42089259
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H26N4O3S2/c1-5-14-26-20-9-7-6-8-19(20)24-22(26)30-16(4)21(27)23-17-10-12-18(13-11-17)31(28,29)25-15(2)3/h5-13,15-16,25H,1,14H2,2-4H3,(H,23,27)/t16-/m0/s1
InChIKeyRGNWHRTZBRDWHG-INIZCTEOSA-N
XLogP4.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 134037680
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 4804927
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25356296
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 24569165
N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 55424171
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (CID 42089259) is (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nc2ccccc21.
What is the InChIKey of (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is RGNWHRTZBRDWHG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-5-14-26-20-9-7-6-8-19(20)24-22(26)30-16(4)21(27)23-17-10-12-18(13-11-17)31(28,29)25-15(2)3/h5-13,15-16,25H,1,14H2,2-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 458.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 42089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).