1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C21H22ClN3O5S — CID 59692937

IUPAC1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)NC2(C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-17-8-4-7-16(13-17)19(26)24-9-11-25(12-10-24)31(29,30)23-21(20(27)28)14-18(21)15-5-2-1-3-6-15/h1-8,13,18,23H,9-12,14H2,(H,27,28)
InChIKeyPODZISNNCADDEX-UHFFFAOYSA-N
MW463.94 g/mol
LogP1.94
Rot. Bonds6

About 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692937) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692937
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)NC2(C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-17-8-4-7-16(13-17)19(26)24-9-11-25(12-10-24)31(29,30)23-21(20(27)28)14-18(21)15-5-2-1-3-6-15/h1-8,13,18,23H,9-12,14H2,(H,27,28)
InChIKeyPODZISNNCADDEX-UHFFFAOYSA-N
XLogP1.94
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide
CID 141117901
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692353
N-cyclopentyl-4-(3-methylbenzoyl)piperazine-1-sulfonamide
CID 110632659
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
CID 26905522
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
(3-chlorophenyl)-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 31833564
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692937) is 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)NC2(C(=O)O)CC2c2ccccc2)CC1.
What is the InChIKey of 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PODZISNNCADDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c22-17-8-4-7-16(13-17)19(26)24-9-11-25(12-10-24)31(29,30)23-21(20(27)28)14-18(21)15-5-2-1-3-6-15/h1-8,13,18,23H,9-12,14H2,(H,27,28).
What are the key properties of 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 463.94 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).