7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride

C19H26Cl2N4O5S — CID 19032894

IUPAC7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O5S.ClH/c20-15-6-8-16(9-7-15)30(28,29)23-17(13-24-12-11-21-14-24)19(27)22-10-4-2-1-3-5-18(25)26;/h6-9,11-12,14,17,23H,1-5,10,13H2,(H,22,27)(H,25,26);1H
InChIKeyVGYVOCPKEKBJPB-UHFFFAOYSA-N
MW493.41 g/mol
LogP2.46
Rot. Bonds13

About 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride

7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride (PubChem CID 19032894) has the molecular formula C19H26Cl2N4O5S and a molecular weight of 493.41 g/mol. Its IUPAC name is 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride.

Molecular Properties

Compound Name7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride
PubChem CID19032894
Molecular FormulaC19H26Cl2N4O5S
Molecular Weight493.41 g/mol
Exact Mass492.10
IUPAC Name7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O5S.ClH/c20-15-6-8-16(9-7-15)30(28,29)23-17(13-24-12-11-21-14-24)19(27)22-10-4-2-1-3-5-18(25)26;/h6-9,11-12,14,17,23H,1-5,10,13H2,(H,22,27)(H,25,26);1H
InChIKeyVGYVOCPKEKBJPB-UHFFFAOYSA-N
XLogP2.46
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.46
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

6-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]hexanoic acid
CID 19032816
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
CID 19032788
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
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
(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
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride?
The IUPAC name of 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride (CID 19032894) is 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride.
What is the SMILES notation for 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride?
The canonical SMILES for 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride is Cl.O=C(O)CCCCCCNC(=O)C(Cn1ccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride?
The InChIKey is VGYVOCPKEKBJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O5S.ClH/c20-15-6-8-16(9-7-15)30(28,29)23-17(13-24-12-11-21-14-24)19(27)22-10-4-2-1-3-5-18(25)26;/h6-9,11-12,14,17,23H,1-5,10,13H2,(H,22,27)(H,25,26);1H.
What are the key properties of 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride?
7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride has a molecular weight of 493.41 g/mol, XLogP of 2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]heptanoic acid;hydrochloride is sourced from PubChem (CID 19032894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).