(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide

C22H25ClN4O4S — CID 30143287

IUPAC(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-31-21-9-8-18(15-19(21)23)32(29,30)26-20(14-17-6-3-2-4-7-17)22(28)25-10-5-12-27-13-11-24-16-27/h2-4,6-9,11,13,15-16,20,26H,5,10,12,14H2,1H3,(H,25,28)/t20-/m1/s1
InChIKeyCVFORPKOEXUBOQ-HXUWFJFHSA-N
MW476.99 g/mol
LogP2.64
Rot. Bonds11

About (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide

(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide (PubChem CID 30143287) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
PubChem CID30143287
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4S/c1-31-21-9-8-18(15-19(21)23)32(29,30)26-20(14-17-6-3-2-4-7-17)22(28)25-10-5-12-27-13-11-24-16-27/h2-4,6-9,11,13,15-16,20,26H,5,10,12,14H2,1H3,(H,25,28)/t20-/m1/s1
InChIKeyCVFORPKOEXUBOQ-HXUWFJFHSA-N
XLogP2.64
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 43870976
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 28538957
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 43870904
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 43871015
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 94860896
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 28538234
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide (CID 30143287) is (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl.
What is the InChIKey of (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide?
The InChIKey is CVFORPKOEXUBOQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-31-21-9-8-18(15-19(21)23)32(29,30)26-20(14-17-6-3-2-4-7-17)22(28)25-10-5-12-27-13-11-24-16-27/h2-4,6-9,11,13,15-16,20,26H,5,10,12,14H2,1H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide has a molecular weight of 476.99 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 30143287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).