N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide

C15H24ClNO2S — CID 60958604

IUPACN-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H24ClNO2S/c1-12(17-20(18,19)11-5-10-16)13-6-8-14(9-7-13)15(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyHENKYMAARCSTGW-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.59
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide

N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide (PubChem CID 60958604) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
PubChem CID60958604
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H24ClNO2S/c1-12(17-20(18,19)11-5-10-16)13-6-8-14(9-7-13)15(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyHENKYMAARCSTGW-UHFFFAOYSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
N-[1-[4-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
CID 61383811
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789
2-chloro-N-[(1S)-1-pyridin-4-ylethyl]ethanesulfonamide
CID 107858762
2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
CID 107650505
N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 55171538
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
N-[(1S)-1-(4-propylphenyl)ethyl]butane-1-sulfonamide
CID 26001989

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide (CID 60958604) is N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide is CC(NS(=O)(=O)CCCCl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide?
The InChIKey is HENKYMAARCSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-12(17-20(18,19)11-5-10-16)13-6-8-14(9-7-13)15(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide?
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide has a molecular weight of 317.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 60958604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).