4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

C24H28ClN3O5S — CID 25351084

IUPAC4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C24H28ClN3O5S/c1-2-28(18-7-4-3-5-8-18)34(31,32)19-10-11-21(25)20(17-19)23(29)26-12-14-27(15-13-26)24(30)22-9-6-16-33-22/h3-5,7-8,10-11,17,22H,2,6,9,12-16H2,1H3/t22-/m0/s1
InChIKeyXGWOVKDBZGMULR-QFIPXVFZSA-N
MW506.02 g/mol
LogP3.02
Rot. Bonds6

About 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (PubChem CID 25351084) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
PubChem CID25351084
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Name4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C24H28ClN3O5S/c1-2-28(18-7-4-3-5-8-18)34(31,32)19-10-11-21(25)20(17-19)23(29)26-12-14-27(15-13-26)24(30)22-9-6-16-33-22/h3-5,7-8,10-11,17,22H,2,6,9,12-16H2,1H3/t22-/m0/s1
InChIKeyXGWOVKDBZGMULR-QFIPXVFZSA-N
XLogP3.02
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
4-chloro-N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55330186
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 4854354
N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330146
3-(4-benzoylpiperidine-1-carbonyl)-4-chloro-N,N-diethylbenzenesulfonamide
CID 26080208
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
2-chloro-N-[(1S)-1-cyclopropylethyl]-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 8855582
2-chloro-N-[(1R)-1-cyclopropylethyl]-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 8855589
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
[4-(2-benzoylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51183590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (CID 25351084) is 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The InChIKey is XGWOVKDBZGMULR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-2-28(18-7-4-3-5-8-18)34(31,32)19-10-11-21(25)20(17-19)23(29)26-12-14-27(15-13-26)24(30)22-9-6-16-33-22/h3-5,7-8,10-11,17,22H,2,6,9,12-16H2,1H3/t22-/m0/s1.
What are the key properties of 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide has a molecular weight of 506.02 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 25351084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).