4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide

C15H26N2O3S — CID 82902494

IUPAC4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide
SMILESCCCCCCCOc1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C15H26N2O3S/c1-4-5-6-7-8-11-20-15-12-13(9-10-14(15)16)21(18,19)17(2)3/h9-10,12H,4-8,11,16H2,1-3H3
InChIKeyKFFQTUKTBDUTBS-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.87
Rot. Bonds9

About 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide

4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 82902494) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide
PubChem CID82902494
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide
SMILESCCCCCCCOc1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C15H26N2O3S/c1-4-5-6-7-8-11-20-15-12-13(9-10-14(15)16)21(18,19)17(2)3/h9-10,12H,4-8,11,16H2,1-3H3
InChIKeyKFFQTUKTBDUTBS-UHFFFAOYSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexoxy-N,N-dimethylbenzenesulfonamide
CID 82901534
3-amino-4-hexadecoxy-N,N-dimethylbenzenesulfonamide
CID 3578870
4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide
CID 82901321
4-amino-3-hexoxybenzenesulfonamide
CID 82898886
4-amino-3-(cyclopropylmethoxy)-N,N-dimethylbenzenesulfonamide
CID 82900891
3-amino-4-(2-ethoxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 43341134
4-ethylsulfonyl-2-propoxyaniline
CID 63670906
4-amino-N,N-dimethyl-3-(pentylamino)benzenesulfonamide
CID 82899819
2-octoxyaniline
CID 14747235
4-fluoro-2-octoxyaniline
CID 43128998
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
CID 139768534
4-octoxy-2-propoxyaniline
CID 63676334

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide (CID 82902494) is 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide is CCCCCCCOc1cc(S(=O)(=O)N(C)C)ccc1N.
What is the InChIKey of 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is KFFQTUKTBDUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-4-5-6-7-8-11-20-15-12-13(9-10-14(15)16)21(18,19)17(2)3/h9-10,12H,4-8,11,16H2,1-3H3.
What are the key properties of 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide?
4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-heptoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82902494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).