N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide

C20H32N2O3S — CID 24979945

IUPACN-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C20H32N2O3S/c1-16(2)15-19(20(23)22-13-7-5-4-6-8-14-22)21-26(24,25)18-11-9-17(3)10-12-18/h9-12,16,19,21H,4-8,13-15H2,1-3H3
InChIKeyORWWYUNOCFEHQR-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.48
Rot. Bonds6

About N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide

N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 24979945) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID24979945
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC NameN-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C20H32N2O3S/c1-16(2)15-19(20(23)22-13-7-5-4-6-8-14-22)21-26(24,25)18-11-9-17(3)10-12-18/h9-12,16,19,21H,4-8,13-15H2,1-3H3
InChIKeyORWWYUNOCFEHQR-UHFFFAOYSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide (CID 24979945) is N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCCCC2)cc1.
What is the InChIKey of N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is ORWWYUNOCFEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-16(2)15-19(20(23)22-13-7-5-4-6-8-14-22)21-26(24,25)18-11-9-17(3)10-12-18/h9-12,16,19,21H,4-8,13-15H2,1-3H3.
What are the key properties of N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide?
N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 380.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24979945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).