N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide

C20H26ClNO3S — CID 146095953

IUPACN-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide
SMILESCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO3S/c1-5-10-25-19-11-15(4)17(14(2)3)12-20(19)26(23,24)22-13-16-8-6-7-9-18(16)21/h6-9,11-12,14,22H,5,10,13H2,1-4H3
InChIKeyQBMLESSQLAKYJG-UHFFFAOYSA-N
MW395.95 g/mol
LogP5.04
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide

N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide (PubChem CID 146095953) has the molecular formula C20H26ClNO3S and a molecular weight of 395.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide
PubChem CID146095953
Molecular FormulaC20H26ClNO3S
Molecular Weight395.95 g/mol
Exact Mass395.13
IUPAC NameN-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide
SMILESCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO3S/c1-5-10-25-19-11-15(4)17(14(2)3)12-20(19)26(23,24)22-13-16-8-6-7-9-18(16)21/h6-9,11-12,14,22H,5,10,13H2,1-4H3
InChIKeyQBMLESSQLAKYJG-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.95
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-propan-2-yl-2-propoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 16645159
N-benzyl-4,5-dimethyl-2-propoxybenzenesulfonamide
CID 15943814
5-tert-butyl-N-[(2-chlorophenyl)methyl]-2-ethoxybenzenesulfonamide
CID 66485819
N-[(2-chlorophenyl)methyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37477890
5-chloro-4-methyl-2-propoxy-N-propylbenzenesulfonamide
CID 15943823
1-(2-ethoxyphenyl)-4-(4-methyl-5-propan-2-yl-2-propoxyphenyl)sulfonylpiperazine
CID 146095918
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774
2,4-dichloro-N-[(2-ethoxyphenyl)methyl]benzenesulfonamide
CID 3832816
2,4-dichloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 125467959
N-(2-ethoxyphenyl)-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39847542
N-[(2-chlorophenyl)methyl]-2-(2-propan-2-ylphenoxy)ethanamine
CID 39431642
4-ethoxy-2-methyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6461722

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide (CID 146095953) is N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide is CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide?
The InChIKey is QBMLESSQLAKYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3S/c1-5-10-25-19-11-15(4)17(14(2)3)12-20(19)26(23,24)22-13-16-8-6-7-9-18(16)21/h6-9,11-12,14,22H,5,10,13H2,1-4H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide?
N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide has a molecular weight of 395.95 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-methyl-5-propan-2-yl-2-propoxybenzenesulfonamide is sourced from PubChem (CID 146095953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).