N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide

C33H48Cl3N3O9S3 — CID 158915765

IUPACN-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Cl)c1O.CCCCCCCCS(=O)(=O)Nc1cccc(Cl)c1O.CCCCS(=O)(=O)Nc1cccc(Cl)c1O
InChIInChI=1S/C14H22ClNO3S.C10H14ClNO3S.C9H12ClNO3S/c1-2-3-4-5-6-7-11-20(18,19)16-13-10-8-9-12(15)14(13)17;1-2-3-7-16(14,15)12-9-6-4-5-8(11)10(9)13;1-6(2)15(13,14)11-8-5-3-4-7(10)9(8)12/h8-10,16-17H,2-7,11H2,1H3;4-6,12-13H,2-3,7H2,1H3;3-6,11-12H,1-2H3
InChIKeyJHFAIBSJQYSVAB-UHFFFAOYSA-N
MW833.32 g/mol
LogP8.93
Rot. Bonds17

About N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide

N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide (PubChem CID 158915765) has the molecular formula C33H48Cl3N3O9S3 and a molecular weight of 833.32 g/mol. Its IUPAC name is N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide
PubChem CID158915765
Molecular FormulaC33H48Cl3N3O9S3
Molecular Weight833.32 g/mol
Exact Mass831.16
IUPAC NameN-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Cl)c1O.CCCCCCCCS(=O)(=O)Nc1cccc(Cl)c1O.CCCCS(=O)(=O)Nc1cccc(Cl)c1O
InChIInChI=1S/C14H22ClNO3S.C10H14ClNO3S.C9H12ClNO3S/c1-2-3-4-5-6-7-11-20(18,19)16-13-10-8-9-12(15)14(13)17;1-2-3-7-16(14,15)12-9-6-4-5-8(11)10(9)13;1-6(2)15(13,14)11-8-5-3-4-7(10)9(8)12/h8-10,16-17H,2-7,11H2,1H3;4-6,12-13H,2-3,7H2,1H3;3-6,11-12H,1-2H3
InChIKeyJHFAIBSJQYSVAB-UHFFFAOYSA-N
XLogP8.93
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.32
LogP ≤ 58.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097
N-(5-chloro-2-hydroxyphenyl)dodecane-1-sulfonamide
CID 5122438
N-(2-chloro-4-hydroxyphenyl)butane-1-sulfonamide
CID 64788344
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
N-(8-amino-7-hydroxynaphthalen-1-yl)hexadecane-1-sulfonamide
CID 54275719
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016
N-(2,3-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106030648
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide?
The IUPAC name of N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide (CID 158915765) is N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide.
What is the SMILES notation for N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide?
The canonical SMILES for N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(Cl)c1O.CCCCCCCCS(=O)(=O)Nc1cccc(Cl)c1O.CCCCS(=O)(=O)Nc1cccc(Cl)c1O.
What is the InChIKey of N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide?
The InChIKey is JHFAIBSJQYSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S.C10H14ClNO3S.C9H12ClNO3S/c1-2-3-4-5-6-7-11-20(18,19)16-13-10-8-9-12(15)14(13)17;1-2-3-7-16(14,15)12-9-6-4-5-8(11)10(9)13;1-6(2)15(13,14)11-8-5-3-4-7(10)9(8)12/h8-10,16-17H,2-7,11H2,1H3;4-6,12-13H,2-3,7H2,1H3;3-6,11-12H,1-2H3.
What are the key properties of N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide?
N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide has a molecular weight of 833.32 g/mol, XLogP of 8.93, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-hydroxyphenyl)butane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)octane-1-sulfonamide;N-(3-chloro-2-hydroxyphenyl)propane-2-sulfonamide is sourced from PubChem (CID 158915765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).