5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride

C17H22Cl2N4O5S — CID 19032788

IUPAC5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O5S.ClH/c18-13-4-6-14(7-5-13)28(26,27)21-15(11-22-10-9-19-12-22)17(25)20-8-2-1-3-16(23)24;/h4-7,9-10,12,15,21H,1-3,8,11H2,(H,20,25)(H,23,24);1H
InChIKeyUIHPHKATCJKBBU-UHFFFAOYSA-N
MW465.36 g/mol
LogP1.68
Rot. Bonds11

About 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride

5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride (PubChem CID 19032788) has the molecular formula C17H22Cl2N4O5S and a molecular weight of 465.36 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
PubChem CID19032788
Molecular FormulaC17H22Cl2N4O5S
Molecular Weight465.36 g/mol
Exact Mass464.07
IUPAC Name5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O5S.ClH/c18-13-4-6-14(7-5-13)28(26,27)21-15(11-22-10-9-19-12-22)17(25)20-8-2-1-3-16(23)24;/h4-7,9-10,12,15,21H,1-3,8,11H2,(H,20,25)(H,23,24);1H
InChIKeyUIHPHKATCJKBBU-UHFFFAOYSA-N
XLogP1.68
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride
CID 19032894
6-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]hexanoic acid
CID 19032816
2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-yl-N-(6-oxohexyl)propanamide;hydrochloride
CID 174365161
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid;hydrochloride
CID 19032984
5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
CID 67706916
2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]phenyl]acetic acid
CID 19032831
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 30143287
(2S)-2-(benzenesulfonamido)-N-(3-imidazol-1-ylpropyl)propanamide
CID 124507638
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride?
The IUPAC name of 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride (CID 19032788) is 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride is Cl.O=C(O)CCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride?
The InChIKey is UIHPHKATCJKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5S.ClH/c18-13-4-6-14(7-5-13)28(26,27)21-15(11-22-10-9-19-12-22)17(25)20-8-2-1-3-16(23)24;/h4-7,9-10,12,15,21H,1-3,8,11H2,(H,20,25)(H,23,24);1H.
What are the key properties of 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride?
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride has a molecular weight of 465.36 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 19032788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).