[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid

C16H27N3O4S — CID 23382875

IUPAC[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid
SMILESCCCCN(CCCC)c1ccc(NS(=O)(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C16H27N3O4S/c1-4-6-10-19(11-7-5-2)14-8-9-15(18-24(21,22)23)16(12-14)17-13(3)20/h8-9,12,18H,4-7,10-11H2,1-3H3,(H,17,20)(H,21,22,23)
InChIKeyTYTXKYRBBZUKAD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.27
Rot. Bonds10

About [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid

[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid (PubChem CID 23382875) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid.

Molecular Properties

Compound Name[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid
PubChem CID23382875
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid
SMILESCCCCN(CCCC)c1ccc(NS(=O)(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C16H27N3O4S/c1-4-6-10-19(11-7-5-2)14-8-9-15(18-24(21,22)23)16(12-14)17-13(3)20/h8-9,12,18H,4-7,10-11H2,1-3H3,(H,17,20)(H,21,22,23)
InChIKeyTYTXKYRBBZUKAD-UHFFFAOYSA-N
XLogP3.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
N-[2-(benzenesulfonamido)-5-(diethylamino)phenyl]acetamide
CID 71429536
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 136988283
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide
CID 22095937
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
4-[butyl(2-hydroxyethyl)amino]-N-methylbenzenesulfonamide
CID 61448236
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
N,N-dibutyl-4-fluoroaniline
CID 15399711
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N-(3-aminophenyl)acetamide;N-[3-(dioctylamino)phenyl]acetamide
CID 159801982

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid?
The IUPAC name of [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid (CID 23382875) is [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid.
What is the SMILES notation for [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid?
The canonical SMILES for [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid is CCCCN(CCCC)c1ccc(NS(=O)(=O)O)c(NC(C)=O)c1.
What is the InChIKey of [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid?
The InChIKey is TYTXKYRBBZUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-4-6-10-19(11-7-5-2)14-8-9-15(18-24(21,22)23)16(12-14)17-13(3)20/h8-9,12,18H,4-7,10-11H2,1-3H3,(H,17,20)(H,21,22,23).
What are the key properties of [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid?
[2-acetamido-4-(dibutylamino)phenyl]sulfamic acid has a molecular weight of 357.48 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-(dibutylamino)phenyl]sulfamic acid is sourced from PubChem (CID 23382875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).