2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide

C12H18ClNO2S — CID 107651829

IUPAC2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
SMILESCC(C)c1ccc(CNS(=O)(=O)CCCl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-10(2)12-5-3-11(4-6-12)9-14-17(15,16)8-7-13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyBARMRERHJZNKNH-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.47
Rot. Bonds6

About 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide

2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide (PubChem CID 107651829) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
PubChem CID107651829
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
SMILESCC(C)c1ccc(CNS(=O)(=O)CCCl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-10(2)12-5-3-11(4-6-12)9-14-17(15,16)8-7-13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyBARMRERHJZNKNH-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.47
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

N-ethyl-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 145265595
3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812
2-chloro-N-(furan-3-ylmethyl)ethanesulfonamide
CID 107652513
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]ethanesulfonamide
CID 107651707
N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 51108789
2-bromo-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 61384326
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
(4-propan-2-ylphenyl)methanesulfonyl chloride
CID 16776213
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide (CID 107651829) is 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide is CC(C)c1ccc(CNS(=O)(=O)CCCl)cc1.
What is the InChIKey of 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide?
The InChIKey is BARMRERHJZNKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-10(2)12-5-3-11(4-6-12)9-14-17(15,16)8-7-13/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide?
2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 107651829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).