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

C16H19ClN6O5S — CID 10599351

IUPAC(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
SMILESNC(=O)C[C@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H19ClN6O5S/c17-10-1-3-12(4-2-10)29(27,28)23-16(26)22-13(7-14(18)24)15(25)20-6-5-11-8-19-9-21-11/h1-4,8-9,13H,5-7H2,(H2,18,24)(H,19,21)(H,20,25)(H2,22,23,26)/t13-/m0/s1
InChIKeySJKFVBMYTQYBQY-ZDUSSCGKSA-N
MW442.89 g/mol
LogP-0.35
Rot. Bonds9

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

(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide (PubChem CID 10599351) has the molecular formula C16H19ClN6O5S and a molecular weight of 442.89 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
PubChem CID10599351
Molecular FormulaC16H19ClN6O5S
Molecular Weight442.89 g/mol
Exact Mass442.08
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
SMILESNC(=O)C[C@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H19ClN6O5S/c17-10-1-3-12(4-2-10)29(27,28)23-16(26)22-13(7-14(18)24)15(25)20-6-5-11-8-19-9-21-11/h1-4,8-9,13H,5-7H2,(H2,18,24)(H,19,21)(H,20,25)(H2,22,23,26)/t13-/m0/s1
InChIKeySJKFVBMYTQYBQY-ZDUSSCGKSA-N
XLogP-0.35
TPSA176.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 10695500
(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074418
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CID 101030246
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CID 65231463
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18221261
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide (CID 10599351) is (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide is NC(=O)C[C@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?
The InChIKey is SJKFVBMYTQYBQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19ClN6O5S/c17-10-1-3-12(4-2-10)29(27,28)23-16(26)22-13(7-14(18)24)15(25)20-6-5-11-8-19-9-21-11/h1-4,8-9,13H,5-7H2,(H2,18,24)(H,19,21)(H,20,25)(H2,22,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide has a molecular weight of 442.89 g/mol, XLogP of -0.35, 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]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide is sourced from PubChem (CID 10599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).