3-amino-4-chloro-N-dodecylbenzenesulfonamide

C18H31ClN2O2S — CID 5086420

IUPAC3-amino-4-chloro-N-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H31ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-14-21-24(22,23)16-12-13-17(19)18(20)15-16/h12-13,15,21H,2-11,14,20H2,1H3
InChIKeyYJEAWHPBZBWNSC-UHFFFAOYSA-N
MW374.98 g/mol
LogP5.12
Rot. Bonds13

About 3-amino-4-chloro-N-dodecylbenzenesulfonamide

3-amino-4-chloro-N-dodecylbenzenesulfonamide (PubChem CID 5086420) has the molecular formula C18H31ClN2O2S and a molecular weight of 374.98 g/mol. Its IUPAC name is 3-amino-4-chloro-N-dodecylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-dodecylbenzenesulfonamide
PubChem CID5086420
Molecular FormulaC18H31ClN2O2S
Molecular Weight374.98 g/mol
Exact Mass374.18
IUPAC Name3-amino-4-chloro-N-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H31ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-14-21-24(22,23)16-12-13-17(19)18(20)15-16/h12-13,15,21H,2-11,14,20H2,1H3
InChIKeyYJEAWHPBZBWNSC-UHFFFAOYSA-N
XLogP5.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.98
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
3-amino-4-hydroxy-N-pentylbenzenesulfonamide
CID 29051411
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
CID 91728635
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
2-amino-5-chloro-N-hexylbenzenesulfonamide
CID 61108372
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-dodecylbenzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-dodecylbenzenesulfonamide (CID 5086420) is 3-amino-4-chloro-N-dodecylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-dodecylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-dodecylbenzenesulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-dodecylbenzenesulfonamide?
The InChIKey is YJEAWHPBZBWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-14-21-24(22,23)16-12-13-17(19)18(20)15-16/h12-13,15,21H,2-11,14,20H2,1H3.
What are the key properties of 3-amino-4-chloro-N-dodecylbenzenesulfonamide?
3-amino-4-chloro-N-dodecylbenzenesulfonamide has a molecular weight of 374.98 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-dodecylbenzenesulfonamide is sourced from PubChem (CID 5086420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).