N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C34H48N2O5S2 — CID 54256204

IUPACN-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C34H48N2O5S2/c1-9-10-11-12-19-41-29-16-13-27(14-17-29)35-28-15-18-32(33(22-28)42(8,37)38)36-43(39,40)34-30(24(4)5)20-26(23(2)3)21-31(34)25(6)7/h13-18,20-25,35-36H,9-12,19H2,1-8H3
InChIKeyRAGIVMSSQGYBNU-UHFFFAOYSA-N
MW628.90 g/mol
LogP8.96
Rot. Bonds15

About N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 54256204) has the molecular formula C34H48N2O5S2 and a molecular weight of 628.90 g/mol. Its IUPAC name is N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID54256204
Molecular FormulaC34H48N2O5S2
Molecular Weight628.90 g/mol
Exact Mass628.30
IUPAC NameN-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C34H48N2O5S2/c1-9-10-11-12-19-41-29-16-13-27(14-17-29)35-28-15-18-32(33(22-28)42(8,37)38)36-43(39,40)34-30(24(4)5)20-26(23(2)3)21-31(34)25(6)7/h13-18,20-25,35-36H,9-12,19H2,1-8H3
InChIKeyRAGIVMSSQGYBNU-UHFFFAOYSA-N
XLogP8.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 70490486
N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54048564
ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
CID 54293937
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-(4-tetradecoxyanilino)phenol
CID 174780996
N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
CID 54800428
4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
CID 2840140
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-octoxyphenyl) methanesulfonate
CID 174582509

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 54256204) is N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is RAGIVMSSQGYBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O5S2/c1-9-10-11-12-19-41-29-16-13-27(14-17-29)35-28-15-18-32(33(22-28)42(8,37)38)36-43(39,40)34-30(24(4)5)20-26(23(2)3)21-31(34)25(6)7/h13-18,20-25,35-36H,9-12,19H2,1-8H3.
What are the key properties of N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 628.90 g/mol, XLogP of 8.96, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 54256204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).