N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C28H37N3O4S2 — CID 57088176

IUPACN-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Nc3ccccc3)c(NS(C)(=O)=O)c2)c(C(C)C)c1
InChIInChI=1S/C28H37N3O4S2/c1-18(2)21-15-24(19(3)4)28(25(16-21)20(5)6)37(34,35)30-23-13-14-26(27(17-23)31-36(7,32)33)29-22-11-9-8-10-12-22/h8-20,29-31H,1-7H3
InChIKeyGCMDAAVJNLMAIX-UHFFFAOYSA-N
MW543.76 g/mol
LogP6.97
Rot. Bonds10

About N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 57088176) has the molecular formula C28H37N3O4S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID57088176
Molecular FormulaC28H37N3O4S2
Molecular Weight543.76 g/mol
Exact Mass543.22
IUPAC NameN-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Nc3ccccc3)c(NS(C)(=O)=O)c2)c(C(C)C)c1
InChIInChI=1S/C28H37N3O4S2/c1-18(2)21-15-24(19(3)4)28(25(16-21)20(5)6)37(34,35)30-23-13-14-26(27(17-23)31-36(7,32)33)29-22-11-9-8-10-12-22/h8-20,29-31H,1-7H3
InChIKeyGCMDAAVJNLMAIX-UHFFFAOYSA-N
XLogP6.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide with MolForge

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Related Compounds

3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 70490486
N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407312
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
N-[3-(methanesulfonamido)-4-(4-methoxyanilino)phenyl]methanesulfonamide
CID 20504403
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54256204
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
CID 171098076

Frequently Asked Questions

What is the IUPAC name of N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 57088176) is N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Nc3ccccc3)c(NS(C)(=O)=O)c2)c(C(C)C)c1.
What is the InChIKey of N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is GCMDAAVJNLMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S2/c1-18(2)21-15-24(19(3)4)28(25(16-21)20(5)6)37(34,35)30-23-13-14-26(27(17-23)31-36(7,32)33)29-22-11-9-8-10-12-22/h8-20,29-31H,1-7H3.
What are the key properties of N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 543.76 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 57088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).