4-chloro-N-(4-methylpentyl)benzenesulfonamide

C12H18ClNO2S — CID 3318500

IUPAC4-chloro-N-(4-methylpentyl)benzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-10(2)4-3-9-14-17(15,16)12-7-5-11(13)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyFFKBXZXEDJORPC-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.05
Rot. Bonds6

About 4-chloro-N-(4-methylpentyl)benzenesulfonamide

4-chloro-N-(4-methylpentyl)benzenesulfonamide (PubChem CID 3318500) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-chloro-N-(4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylpentyl)benzenesulfonamide
PubChem CID3318500
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-chloro-N-(4-methylpentyl)benzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-10(2)4-3-9-14-17(15,16)12-7-5-11(13)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyFFKBXZXEDJORPC-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
N-(5-bromo-4-methylpentyl)-4-chlorobenzenesulfonamide
CID 106158647
4-(ethylamino)-N-(4-methylpentyl)benzenesulfonamide
CID 63002794
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63003905
4-[1-(ethylamino)ethyl]-N-(4-methylpentyl)benzenesulfonamide
CID 63004765
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-(3-methylbutyl)acetamide
CID 113056884
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylpentyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-methylpentyl)benzenesulfonamide (CID 3318500) is 4-chloro-N-(4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-methylpentyl)benzenesulfonamide is CC(C)CCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-methylpentyl)benzenesulfonamide?
The InChIKey is FFKBXZXEDJORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-10(2)4-3-9-14-17(15,16)12-7-5-11(13)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of 4-chloro-N-(4-methylpentyl)benzenesulfonamide?
4-chloro-N-(4-methylpentyl)benzenesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 3318500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).