(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

C18H20ClN7O4S — CID 10695500

IUPAC(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN7O4S/c19-12-1-3-15(4-2-12)31(29,30)26-18(28)25-16(7-14-9-21-11-24-14)17(27)22-6-5-13-8-20-10-23-13/h1-4,8-11,16H,5-7H2,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t16-/m0/s1
InChIKeyVVUUGHDGKQVLMF-INIZCTEOSA-N
MW465.92 g/mol
LogP0.74
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 10695500) has the molecular formula C18H20ClN7O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID10695500
Molecular FormulaC18H20ClN7O4S
Molecular Weight465.92 g/mol
Exact Mass465.10
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN7O4S/c19-12-1-3-15(4-2-12)31(29,30)26-18(28)25-16(7-14-9-21-11-24-14)17(27)22-6-5-13-8-20-10-23-13/h1-4,8-11,16H,5-7H2,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t16-/m0/s1
InChIKeyVVUUGHDGKQVLMF-INIZCTEOSA-N
XLogP0.74
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
CID 10599351
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074418
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
2-amino-N-[(4-chlorophenyl)sulfonylcarbamoyl]-N-[2-[2-(1H-imidazol-5-yl)ethylamino]-2-oxoethyl]acetamide
CID 101030246
(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10951519
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
N-[2-(1H-imidazol-5-yl)ethyl]-4-sulfamoylbenzamide
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2-acetamido-3-(1H-imidazol-5-yl)propanoate
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(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 10695500) is (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is VVUUGHDGKQVLMF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN7O4S/c19-12-1-3-15(4-2-12)31(29,30)26-18(28)25-16(7-14-9-21-11-24-14)17(27)22-6-5-13-8-20-10-23-13/h1-4,8-11,16H,5-7H2,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 465.92 g/mol, XLogP of 0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 10695500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).