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

C13H16ClN3O4S — CID 99956126

IUPACN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C13H16ClN3O4S/c1-22(20,21)15-12-3-2-10(8-11(12)14)13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9,15H,4-7H2,1H3
InChIKeyIBCHONVOOSMBMZ-UHFFFAOYSA-N
MW345.81 g/mol
LogP0.63
Rot. Bonds4

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

N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide (PubChem CID 99956126) has the molecular formula C13H16ClN3O4S and a molecular weight of 345.81 g/mol. Its IUPAC name is N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide
PubChem CID99956126
Molecular FormulaC13H16ClN3O4S
Molecular Weight345.81 g/mol
Exact Mass345.06
IUPAC NameN-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C13H16ClN3O4S/c1-22(20,21)15-12-3-2-10(8-11(12)14)13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9,15H,4-7H2,1H3
InChIKeyIBCHONVOOSMBMZ-UHFFFAOYSA-N
XLogP0.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 50.63
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]benzenesulfonamide
CID 92683589
N-[2-chloro-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46770608
N-[2-chloro-4-(3,3-dimethylpiperidine-1-carbonyl)phenyl]methanesulfonamide
CID 92680658
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
methyl 3-chloro-4-(methanesulfonamido)benzoate
CID 91671526
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
N-(3-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053818
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide (CID 99956126) is N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C=O)CC2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide?
The InChIKey is IBCHONVOOSMBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S/c1-22(20,21)15-12-3-2-10(8-11(12)14)13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide?
N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]methanesulfonamide has a molecular weight of 345.81 g/mol, XLogP of 0.63, 4 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]methanesulfonamide is sourced from PubChem (CID 99956126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).