(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

C24H32ClF2N3O5S — CID 68792165

IUPAC(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CC(F)(F)C4)C3)c(Cl)c2)CC1
InChIInChI=1S/C24H32ClF2N3O5S/c1-23(2,3)30-8-6-28(7-9-30)15-4-5-20(19(25)10-15)36(34,35)16-11-17(18(12-16)22(32)33)21(31)29-13-24(26,27)14-29/h4-5,10,16-18H,6-9,11-14H2,1-3H3,(H,32,33)/t16-,17-,18-/m1/s1
InChIKeyALHHRNMBHGKZMS-KZNAEPCWSA-N
MW548.05 g/mol
LogP2.99
Rot. Bonds5

About (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 68792165) has the molecular formula C24H32ClF2N3O5S and a molecular weight of 548.05 g/mol. Its IUPAC name is (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID68792165
Molecular FormulaC24H32ClF2N3O5S
Molecular Weight548.05 g/mol
Exact Mass547.17
IUPAC Name(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CC(F)(F)C4)C3)c(Cl)c2)CC1
InChIInChI=1S/C24H32ClF2N3O5S/c1-23(2,3)30-8-6-28(7-9-30)15-4-5-20(19(25)10-15)36(34,35)16-11-17(18(12-16)22(32)33)21(31)29-13-24(26,27)14-29/h4-5,10,16-18H,6-9,11-14H2,1-3H3,(H,32,33)/t16-,17-,18-/m1/s1
InChIKeyALHHRNMBHGKZMS-KZNAEPCWSA-N
XLogP2.99
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.05
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918681
(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 87576182
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918632
1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
CID 90106565
(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 87476588
4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
CID 91452702
(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 68501108
trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68792521
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68791712
(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 68790791
[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 90105431
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 67277358

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 68792165) is (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CC(F)(F)C4)C3)c(Cl)c2)CC1.
What is the InChIKey of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is ALHHRNMBHGKZMS-KZNAEPCWSA-N. The full InChI is InChI=1S/C24H32ClF2N3O5S/c1-23(2,3)30-8-6-28(7-9-30)15-4-5-20(19(25)10-15)36(34,35)16-11-17(18(12-16)22(32)33)21(31)29-13-24(26,27)14-29/h4-5,10,16-18H,6-9,11-14H2,1-3H3,(H,32,33)/t16-,17-,18-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 548.05 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68792165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).