N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide

C23H31N3O3S — CID 55456258

IUPACN-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-3-19(2)24-30(28,29)22-11-9-21(10-12-22)23(27)26-17-15-25(16-18-26)14-13-20-7-5-4-6-8-20/h4-12,19,24H,3,13-18H2,1-2H3
InChIKeyPOGKGQRYFOTMLN-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.76
Rot. Bonds8

About N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide

N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55456258) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55456258
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-3-19(2)24-30(28,29)22-11-9-21(10-12-22)23(27)26-17-15-25(16-18-26)14-13-20-7-5-4-6-8-20/h4-12,19,24H,3,13-18H2,1-2H3
InChIKeyPOGKGQRYFOTMLN-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55456258) is N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is POGKGQRYFOTMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-19(2)24-30(28,29)22-11-9-21(10-12-22)23(27)26-17-15-25(16-18-26)14-13-20-7-5-4-6-8-20/h4-12,19,24H,3,13-18H2,1-2H3.
What are the key properties of N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide?
N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55456258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).