4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide

C27H27N3O2S — CID 54015900

IUPAC4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N(C)c3ccc(N(C)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C27H27N3O2S/c1-21-12-18-27(19-13-21)33(31,32)28-22-8-7-11-26(20-22)30(3)25-16-14-24(15-17-25)29(2)23-9-5-4-6-10-23/h4-20,28H,1-3H3
InChIKeyKVPLPBWPJRMNLY-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.33
Rot. Bonds7

About 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide

4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide (PubChem CID 54015900) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
PubChem CID54015900
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N(C)c3ccc(N(C)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C27H27N3O2S/c1-21-12-18-27(19-13-21)33(31,32)28-22-8-7-11-26(20-22)30(3)25-16-14-24(15-17-25)29(2)23-9-5-4-6-10-23/h4-20,28H,1-3H3
InChIKeyKVPLPBWPJRMNLY-UHFFFAOYSA-N
XLogP6.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-[3-(dipropylamino)phenyl]-4-methylbenzenesulfonamide
CID 139908024
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
N-[3-(dimethylamino)phenyl]-4-(methylamino)benzenesulfonamide
CID 115378257
N-[4-[[4-(N-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986157
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
2-methoxy-5-methyl-N-[4-(N-methylanilino)phenyl]benzenesulfonamide
CID 112986146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide (CID 54015900) is 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(N(C)c3ccc(N(C)c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide?
The InChIKey is KVPLPBWPJRMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-21-12-18-27(19-13-21)33(31,32)28-22-8-7-11-26(20-22)30(3)25-16-14-24(15-17-25)29(2)23-9-5-4-6-10-23/h4-20,28H,1-3H3.
What are the key properties of 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide?
4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide is sourced from PubChem (CID 54015900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).