4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide

C16H26ClNO2S — CID 63409305

IUPAC4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C16H26ClNO2S/c1-4-5-6-13-18(14(2)3)21(19,20)16-9-7-15(8-10-16)11-12-17/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyAJULPPDPKJBSFA-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.06
Rot. Bonds9

About 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide

4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 63409305) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
PubChem CID63409305
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C16H26ClNO2S/c1-4-5-6-13-18(14(2)3)21(19,20)16-9-7-15(8-10-16)11-12-17/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyAJULPPDPKJBSFA-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
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

4-(bromomethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 65480215
4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43662620
4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 54877174
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide
CID 65480214
4-(3-chloropropyl)-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 62924340
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
4-(ethylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 60823872
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
CID 23323135
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 54877176
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide (CID 63409305) is 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide is CCCCCN(C(C)C)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AJULPPDPKJBSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-4-5-6-13-18(14(2)3)21(19,20)16-9-7-15(8-10-16)11-12-17/h7-10,14H,4-6,11-13H2,1-3H3.
What are the key properties of 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide?
4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 331.91 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 63409305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).