N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C18H30ClNO2S — CID 3407313

IUPACN-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCCl)c(C(C)C)c1
InChIInChI=1S/C18H30ClNO2S/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)23(21,22)20-9-7-8-19/h10-14,20H,7-9H2,1-6H3
InChIKeyDURJNFBRBVDQEM-UHFFFAOYSA-N
MW359.96 g/mol
LogP4.96
Rot. Bonds8

About N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 3407313) has the molecular formula C18H30ClNO2S and a molecular weight of 359.96 g/mol. Its IUPAC name is N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID3407313
Molecular FormulaC18H30ClNO2S
Molecular Weight359.96 g/mol
Exact Mass359.17
IUPAC NameN-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCCl)c(C(C)C)c1
InChIInChI=1S/C18H30ClNO2S/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)23(21,22)20-9-7-8-19/h10-14,20H,7-9H2,1-6H3
InChIKeyDURJNFBRBVDQEM-UHFFFAOYSA-N
XLogP4.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trimethyl-N-phenethyl-1-benzenesulfonamide
CID 3109779
N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 891756
N,4-bis(3-methylbutyl)benzenesulfonamide
CID 90680513
N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 239861
N-dodecyl-2,4,6-trimethylbenzene-1-sulfonamide
CID 3700135
4-(propan-2-yl)-N-propylbenzene-1-sulfonamide
CID 8026773
N,4-bis(2-methylpropyl)benzenesulfonamide
CID 4672174
2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 6465914
N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 799298
(2-Hydroxyethyl){[2,4,6-tris(methylethyl)phenyl]sulfonyl}amine
CID 2057508
2,4,6-triisopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 2139997
N-(butan-2-yl)-2,4-dimethylbenzene-1-sulfonamide
CID 4877075

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 3407313) is N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCCCl)c(C(C)C)c1.
What is the InChIKey of N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is DURJNFBRBVDQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO2S/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)23(21,22)20-9-7-8-19/h10-14,20H,7-9H2,1-6H3.
What are the key properties of N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 359.96 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 3407313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).