3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide

C19H33ClN2O2S — CID 57359714

IUPAC3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide
SMILESCCCCCCCCC(Cl)C(N)CCc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H33ClN2O2S/c1-3-4-5-6-7-8-11-17(20)18(21)14-13-16-10-9-12-19(15(16)2)25(22,23)24/h9-10,12,17-18H,3-8,11,13-14,21H2,1-2H3,(H2,22,23,24)
InChIKeyRDTJMRCIUVNUEM-UHFFFAOYSA-N
MW389.01 g/mol
LogP4.26
Rot. Bonds12

About 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide

3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide (PubChem CID 57359714) has the molecular formula C19H33ClN2O2S and a molecular weight of 389.01 g/mol. Its IUPAC name is 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide
PubChem CID57359714
Molecular FormulaC19H33ClN2O2S
Molecular Weight389.01 g/mol
Exact Mass388.20
IUPAC Name3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide
SMILESCCCCCCCCC(Cl)C(N)CCc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H33ClN2O2S/c1-3-4-5-6-7-8-11-17(20)18(21)14-13-16-10-9-12-19(15(16)2)25(22,23)24/h9-10,12,17-18H,3-8,11,13-14,21H2,1-2H3,(H2,22,23,24)
InChIKeyRDTJMRCIUVNUEM-UHFFFAOYSA-N
XLogP4.26
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.01
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(3-bromopropyl)-2-methylbenzenesulfonamide
CID 164925582
2-nonylbenzenesulfonamide
CID 70447042
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
3-(hexylamino)-2-methylbenzenesulfonamide
CID 54866925
2-butan-2-yl-3-butylbenzenesulfonamide
CID 69467490
2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
CID 140551000
3-(3-aminohexadecyl)-2-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 57359895
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide
CID 175087049
2-[(2S,3S)-1-hydroxy-3-methyloctan-2-yl]benzenesulfonamide
CID 140551026
2-(3-heptan-2-yl-2-methylphenyl)acetic acid
CID 175100032
2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
CID 140550987
3-chloro-2-methyltetradecane
CID 63459285

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide (CID 57359714) is 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide is CCCCCCCCC(Cl)C(N)CCc1cccc(S(N)(=O)=O)c1C.
What is the InChIKey of 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide?
The InChIKey is RDTJMRCIUVNUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClN2O2S/c1-3-4-5-6-7-8-11-17(20)18(21)14-13-16-10-9-12-19(15(16)2)25(22,23)24/h9-10,12,17-18H,3-8,11,13-14,21H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide?
3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide has a molecular weight of 389.01 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 57359714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).