(N-butylanilino) benzenesulfonate

C16H19NO3S — CID 175125743

IUPAC(N-butylanilino) benzenesulfonate
SMILESCCCCN(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-3-14-17(15-10-6-4-7-11-15)20-21(18,19)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyCWIMINALZCVLEX-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.61
Rot. Bonds7

About (N-butylanilino) benzenesulfonate

(N-butylanilino) benzenesulfonate (PubChem CID 175125743) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (N-butylanilino) benzenesulfonate.

Molecular Properties

Compound Name(N-butylanilino) benzenesulfonate
PubChem CID175125743
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(N-butylanilino) benzenesulfonate
SMILESCCCCN(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-3-14-17(15-10-6-4-7-11-15)20-21(18,19)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyCWIMINALZCVLEX-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(N-ethylanilino) benzene-1,4-disulfonate
CID 57221267
bis(N-methylanilino) benzene-1,4-disulfonate
CID 57068366
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358
propylsulfonyl benzenesulfonate
CID 174788373
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339

Frequently Asked Questions

What is the IUPAC name of (N-butylanilino) benzenesulfonate?
The IUPAC name of (N-butylanilino) benzenesulfonate (CID 175125743) is (N-butylanilino) benzenesulfonate.
What is the SMILES notation for (N-butylanilino) benzenesulfonate?
The canonical SMILES for (N-butylanilino) benzenesulfonate is CCCCN(OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (N-butylanilino) benzenesulfonate?
The InChIKey is CWIMINALZCVLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-3-14-17(15-10-6-4-7-11-15)20-21(18,19)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of (N-butylanilino) benzenesulfonate?
(N-butylanilino) benzenesulfonate has a molecular weight of 305.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-butylanilino) benzenesulfonate is sourced from PubChem (CID 175125743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).