3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide

C20H22ClN3O6S2 — CID 4829934

IUPAC3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O6S2/c1-14(25)23-9-11-24(12-10-23)20(26)18-13-17(7-8-19(18)21)32(29,30)22-15-3-5-16(6-4-15)31(2,27)28/h3-8,13,22H,9-12H2,1-2H3
InChIKeyUEONTCIOOSWJHV-UHFFFAOYSA-N
MW500.00 g/mol
LogP1.85
Rot. Bonds5

About 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide

3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 4829934) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide
PubChem CID4829934
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Name3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O6S2/c1-14(25)23-9-11-24(12-10-23)20(26)18-13-17(7-8-19(18)21)32(29,30)22-15-3-5-16(6-4-15)31(2,27)28/h3-8,13,22H,9-12H2,1-2H3
InChIKeyUEONTCIOOSWJHV-UHFFFAOYSA-N
XLogP1.85
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide (CID 4829934) is 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide is CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1.
What is the InChIKey of 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is UEONTCIOOSWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-14(25)23-9-11-24(12-10-23)20(26)18-13-17(7-8-19(18)21)32(29,30)22-15-3-5-16(6-4-15)31(2,27)28/h3-8,13,22H,9-12H2,1-2H3.
What are the key properties of 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide?
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 500.00 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 4829934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).