4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide

C12H18ClNO2S — CID 113098372

IUPAC4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC(C)C)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-9(2)6-7-14-17(15,16)11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyLYCALZSIYSJUIP-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.97
Rot. Bonds5

About 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide

4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 113098372) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID113098372
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC(C)C)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-9(2)6-7-14-17(15,16)11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyLYCALZSIYSJUIP-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106059168
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-methoxy-N-(3-methylbutyl)-3-propan-2-ylbenzenesulfonamide
CID 9172687
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 113098372) is 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCC(C)C)ccc1Cl.
What is the InChIKey of 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is LYCALZSIYSJUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-9(2)6-7-14-17(15,16)11-4-5-12(13)10(3)8-11/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide?
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 113098372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).