4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide

C17H18ClN3O3S — CID 112981742

IUPAC4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESO=CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C17H18ClN3O3S/c18-14-1-7-17(8-2-14)25(23,24)19-15-3-5-16(6-4-15)21-11-9-20(13-22)10-12-21/h1-8,13,19H,9-12H2
InChIKeyKMYHPSIWDHBCCO-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.42
Rot. Bonds5

About 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide

4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide (PubChem CID 112981742) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide
PubChem CID112981742
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESO=CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C17H18ClN3O3S/c18-14-1-7-17(8-2-14)25(23,24)19-15-3-5-16(6-4-15)21-11-9-20(13-22)10-12-21/h1-8,13,19H,9-12H2
InChIKeyKMYHPSIWDHBCCO-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-phenylbenzenesulfonamide
CID 173255445
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
CID 112983361
N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 112981750
4-[4-(phenylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 155045949
3,5-dichloro-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 3856880
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
CID 1056916
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
N-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822397
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-fluoro-N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113011178
N-(3,5-dichlorophenyl)-4-piperazin-1-ylbenzenesulfonamide
CID 126622029
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide (CID 112981742) is 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide is O=CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is KMYHPSIWDHBCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-14-1-7-17(8-2-14)25(23,24)19-15-3-5-16(6-4-15)21-11-9-20(13-22)10-12-21/h1-8,13,19H,9-12H2.
What are the key properties of 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide?
4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 112981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).