4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide

C23H30ClNO3S2 — CID 70645801

IUPAC4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCSc1cc(CN(C2CCOCC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H30ClNO3S2/c1-23(2,3)18-6-8-20(9-7-18)30(26,27)25(19-11-13-28-14-12-19)16-17-5-10-21(24)22(15-17)29-4/h5-10,15,19H,11-14,16H2,1-4H3
InChIKeyOIMXHHVJEQSANW-UHFFFAOYSA-N
MW468.08 g/mol
LogP5.73
Rot. Bonds6

About 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide

4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 70645801) has the molecular formula C23H30ClNO3S2 and a molecular weight of 468.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID70645801
Molecular FormulaC23H30ClNO3S2
Molecular Weight468.08 g/mol
Exact Mass467.14
IUPAC Name4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCSc1cc(CN(C2CCOCC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H30ClNO3S2/c1-23(2,3)18-6-8-20(9-7-18)30(26,27)25(19-11-13-28-14-12-19)16-17-5-10-21(24)22(15-17)29-4/h5-10,15,19H,11-14,16H2,1-4H3
InChIKeyOIMXHHVJEQSANW-UHFFFAOYSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.08
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide (CID 70645801) is 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is CSc1cc(CN(C2CCOCC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is OIMXHHVJEQSANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3S2/c1-23(2,3)18-6-8-20(9-7-18)30(26,27)25(19-11-13-28-14-12-19)16-17-5-10-21(24)22(15-17)29-4/h5-10,15,19H,11-14,16H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide?
4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 468.08 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(4-chloro-3-methylsulfanylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 70645801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).