(4-chlorophenyl)-octadecylsulfamic acid

C24H42ClNO3S — CID 173322232

IUPAC(4-chlorophenyl)-octadecylsulfamic acid
SMILESCCCCCCCCCCCCCCCCCCN(c1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C24H42ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(30(27,28)29)24-20-18-23(25)19-21-24/h18-21H,2-17,22H2,1H3,(H,27,28,29)
InChIKeyZSVQKCLNIYGNIT-UHFFFAOYSA-N
MW460.12 g/mol
LogP8.21
Rot. Bonds19

About (4-chlorophenyl)-octadecylsulfamic acid

(4-chlorophenyl)-octadecylsulfamic acid (PubChem CID 173322232) has the molecular formula C24H42ClNO3S and a molecular weight of 460.12 g/mol. Its IUPAC name is (4-chlorophenyl)-octadecylsulfamic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-octadecylsulfamic acid
PubChem CID173322232
Molecular FormulaC24H42ClNO3S
Molecular Weight460.12 g/mol
Exact Mass459.26
IUPAC Name(4-chlorophenyl)-octadecylsulfamic acid
SMILESCCCCCCCCCCCCCCCCCCN(c1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C24H42ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(30(27,28)29)24-20-18-23(25)19-21-24/h18-21H,2-17,22H2,1H3,(H,27,28,29)
InChIKeyZSVQKCLNIYGNIT-UHFFFAOYSA-N
XLogP8.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.12
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
N-butyl-3-(4-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113143908
N-(2-aminoethyl)-N-(4-chlorophenyl)ethanesulfonamide
CID 28769588
N,N'-bis(4-fluorophenyl)-N,N'-dihexylmethanedisulfonamide
CID 90121629
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
N-(4-chlorophenyl)-N-ethylethenesulfonamide
CID 71476927
4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
(4-chlorophenyl) N-heptyl-N-hydroxycarbamate
CID 10731898
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-octadecylsulfamic acid?
The IUPAC name of (4-chlorophenyl)-octadecylsulfamic acid (CID 173322232) is (4-chlorophenyl)-octadecylsulfamic acid.
What is the SMILES notation for (4-chlorophenyl)-octadecylsulfamic acid?
The canonical SMILES for (4-chlorophenyl)-octadecylsulfamic acid is CCCCCCCCCCCCCCCCCCN(c1ccc(Cl)cc1)S(=O)(=O)O.
What is the InChIKey of (4-chlorophenyl)-octadecylsulfamic acid?
The InChIKey is ZSVQKCLNIYGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(30(27,28)29)24-20-18-23(25)19-21-24/h18-21H,2-17,22H2,1H3,(H,27,28,29).
What are the key properties of (4-chlorophenyl)-octadecylsulfamic acid?
(4-chlorophenyl)-octadecylsulfamic acid has a molecular weight of 460.12 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-octadecylsulfamic acid is sourced from PubChem (CID 173322232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).