(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide

C19H23N5O5S3 — CID 35285831

IUPAC(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
SMILESCCCn1c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H23N5O5S3/c1-3-9-24-17-8-7-15(32(21,28)29)11-16(17)23-19(24)30-12(2)18(25)22-13-5-4-6-14(10-13)31(20,26)27/h4-8,10-12H,3,9H2,1-2H3,(H,22,25)(H2,20,26,27)(H2,21,28,29)/t12-/m1/s1
InChIKeyWZMFMROKIQKQGL-GFCCVEGCSA-N
MW497.62 g/mol
LogP1.86
Rot. Bonds8

About (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide

(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide (PubChem CID 35285831) has the molecular formula C19H23N5O5S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
PubChem CID35285831
Molecular FormulaC19H23N5O5S3
Molecular Weight497.62 g/mol
Exact Mass497.09
IUPAC Name(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
SMILESCCCn1c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H23N5O5S3/c1-3-9-24-17-8-7-15(32(21,28)29)11-16(17)23-19(24)30-12(2)18(25)22-13-5-4-6-14(10-13)31(20,26)27/h4-8,10-12H,3,9H2,1-2H3,(H,22,25)(H2,20,26,27)(H2,21,28,29)/t12-/m1/s1
InChIKeyWZMFMROKIQKQGL-GFCCVEGCSA-N
XLogP1.86
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 27964378
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46815211
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25356296
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
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-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 4852149

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide (CID 35285831) is (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide is CCCn1c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is WZMFMROKIQKQGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N5O5S3/c1-3-9-24-17-8-7-15(32(21,28)29)11-16(17)23-19(24)30-12(2)18(25)22-13-5-4-6-14(10-13)31(20,26)27/h4-8,10-12H,3,9H2,1-2H3,(H,22,25)(H2,20,26,27)(H2,21,28,29)/t12-/m1/s1.
What are the key properties of (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide?
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 497.62 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 35285831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).