N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide

C18H23ClN2O4S2 — CID 35545776

IUPACN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C18H23ClN2O4S2/c1-13(2)4-5-14-6-9-16(10-7-14)27(24,25)20-15-8-11-18(17(19)12-15)21-26(3,22)23/h6-13,20-21H,4-5H2,1-3H3
InChIKeyHAYFUPGBUWSDSZ-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.10
Rot. Bonds8

About N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide

N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide (PubChem CID 35545776) has the molecular formula C18H23ClN2O4S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide
PubChem CID35545776
Molecular FormulaC18H23ClN2O4S2
Molecular Weight430.98 g/mol
Exact Mass430.08
IUPAC NameN-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C18H23ClN2O4S2/c1-13(2)4-5-14-6-9-16(10-7-14)27(24,25)20-15-8-11-18(17(19)12-15)21-26(3,22)23/h6-13,20-21H,4-5H2,1-3H3
InChIKeyHAYFUPGBUWSDSZ-UHFFFAOYSA-N
XLogP4.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 39329194
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-(3-methylbutyl)benzenesulfonamide
CID 55559864
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-[2-chloro-4-(propan-2-ylamino)phenyl]methanesulfonamide
CID 43744799
N-(3-acetylphenyl)-4-(3-methylbutyl)benzenesulfonamide
CID 39769711
N-[2-chloro-4-(hex-5-en-2-ylamino)phenyl]methanesulfonamide
CID 86790165
N-[2-chloro-4-(3-methylbutan-2-ylamino)phenyl]methanesulfonamide
CID 43744787
N-[4-chloro-3-(3-methylbutylamino)phenyl]methanesulfonamide
CID 43708233
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
CID 43711074
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(2-methylpropoxy)propanamide
CID 47030973
4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985139
N-(2-chloro-4-fluorophenyl)-4-propylbenzenesulfonamide
CID 8500802

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide (CID 35545776) is N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide is CC(C)CCc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide?
The InChIKey is HAYFUPGBUWSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S2/c1-13(2)4-5-14-6-9-16(10-7-14)27(24,25)20-15-8-11-18(17(19)12-15)21-26(3,22)23/h6-13,20-21H,4-5H2,1-3H3.
What are the key properties of N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide?
N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide has a molecular weight of 430.98 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 35545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).