N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide

C23H22Cl2N4O3S — CID 46042101

IUPACN-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)cc1
InChIInChI=1S/C23H22Cl2N4O3S/c1-16-2-6-19(7-3-16)33(31,32)27-18-5-9-22(26-15-18)28-10-12-29(13-11-28)23(30)20-8-4-17(24)14-21(20)25/h2-9,14-15,27H,10-13H2,1H3
InChIKeyNOFGGAAWJNZPTB-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.46
Rot. Bonds5

About N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide

N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 46042101) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID46042101
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC NameN-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)cc1
InChIInChI=1S/C23H22Cl2N4O3S/c1-16-2-6-19(7-3-16)33(31,32)27-18-5-9-22(26-15-18)28-10-12-29(13-11-28)23(30)20-8-4-17(24)14-21(20)25/h2-9,14-15,27H,10-13H2,1H3
InChIKeyNOFGGAAWJNZPTB-UHFFFAOYSA-N
XLogP4.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide (CID 46042101) is N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)cc1.
What is the InChIKey of N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is NOFGGAAWJNZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c1-16-2-6-19(7-3-16)33(31,32)27-18-5-9-22(26-15-18)28-10-12-29(13-11-28)23(30)20-8-4-17(24)14-21(20)25/h2-9,14-15,27H,10-13H2,1H3.
What are the key properties of N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide?
N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 505.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).