N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide

C18H18ClN3O4S — CID 92683589

IUPACN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-16-12-14(18(24)22-10-8-21(13-23)9-11-22)6-7-17(16)20-27(25,26)15-4-2-1-3-5-15/h1-7,12-13,20H,8-11H2
InChIKeyHNTVDECILXDEBJ-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.06
Rot. Bonds5

About N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide

N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 92683589) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID92683589
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O4S/c19-16-12-14(18(24)22-10-8-21(13-23)9-11-22)6-7-17(16)20-27(25,26)15-4-2-1-3-5-15/h1-7,12-13,20H,8-11H2
InChIKeyHNTVDECILXDEBJ-UHFFFAOYSA-N
XLogP2.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 99956126
N-[2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46778433
N-[2-chloro-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 30395425
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404
N-(2-cyanophenyl)-4-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109060459
N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064413
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-(benzenesulfonamido)-3-chloro-N-cyclohexylbenzamide
CID 92685822
N-[2-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43876499
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide (CID 92683589) is N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide is O=CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1.
What is the InChIKey of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is HNTVDECILXDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c19-16-12-14(18(24)22-10-8-21(13-23)9-11-22)6-7-17(16)20-27(25,26)15-4-2-1-3-5-15/h1-7,12-13,20H,8-11H2.
What are the key properties of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide?
N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 407.88 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 92683589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).