N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide

C30H47ClN2O3S — CID 70599046

IUPACN-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNc1c(Cl)ccc(O)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H47ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-29-27(31)23-24-28(34)30(29)33-37(35,36)26-21-18-17-19-22-26/h17-19,21-24,32-34H,2-16,20,25H2,1H3
InChIKeyUTSLHGOJUVLISM-UHFFFAOYSA-N
MW551.24 g/mol
LogP9.52
Rot. Bonds21

About N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide

N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide (PubChem CID 70599046) has the molecular formula C30H47ClN2O3S and a molecular weight of 551.24 g/mol. Its IUPAC name is N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide
PubChem CID70599046
Molecular FormulaC30H47ClN2O3S
Molecular Weight551.24 g/mol
Exact Mass550.30
IUPAC NameN-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNc1c(Cl)ccc(O)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H47ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-29-27(31)23-24-28(34)30(29)33-37(35,36)26-21-18-17-19-22-26/h17-19,21-24,32-34H,2-16,20,25H2,1H3
InChIKeyUTSLHGOJUVLISM-UHFFFAOYSA-N
XLogP9.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.24
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tridecylbenzenesulfonamide
CID 3514704
benzenesulfonic acid;nonane
CID 158294552
2,3-bis(octylamino)phenol
CID 67224440
2-chloro-N-dodecyl-6-methylaniline
CID 66252343
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
2-(hexadecylamino)phenol
CID 154256819
N-hexyl-4-(phenylsulfamoyl)benzamide
CID 32646547
N-(1-hexylpyridin-1-ium-2-yl)benzenesulfonamide bromide
CID 167531235
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
N-(2-decyl-3-methoxy-6-methylphenyl)benzenesulfonamide
CID 70580971
4-chloro-N-pentyl-3-(phenylsulfamoyl)benzamide
CID 126415696

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide (CID 70599046) is N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide is CCCCCCCCCCCCCCCCCCNc1c(Cl)ccc(O)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide?
The InChIKey is UTSLHGOJUVLISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-29-27(31)23-24-28(34)30(29)33-37(35,36)26-21-18-17-19-22-26/h17-19,21-24,32-34H,2-16,20,25H2,1H3.
What are the key properties of N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide?
N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide has a molecular weight of 551.24 g/mol, XLogP of 9.52, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-6-hydroxy-2-(octadecylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 70599046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).