N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C37H55N3O3S — CID 70490486

IUPACN-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCCCNc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(OC)cc1C
InChIInChI=1S/C37H55N3O3S/c1-10-11-12-13-14-15-20-38-36-24-30(16-18-35(36)39-34-19-17-31(43-9)21-28(34)8)40-44(41,42)37-32(26(4)5)22-29(25(2)3)23-33(37)27(6)7/h16-19,21-27,38-40H,10-15,20H2,1-9H3
InChIKeyVYUWXRLJBUYXAD-UHFFFAOYSA-N
MW621.93 g/mol
LogP10.69
Rot. Bonds17

About N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 70490486) has the molecular formula C37H55N3O3S and a molecular weight of 621.93 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID70490486
Molecular FormulaC37H55N3O3S
Molecular Weight621.93 g/mol
Exact Mass621.40
IUPAC NameN-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCCCCCCCCNc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(OC)cc1C
InChIInChI=1S/C37H55N3O3S/c1-10-11-12-13-14-15-20-38-36-24-30(16-18-35(36)39-34-19-17-31(43-9)21-28(34)8)40-44(41,42)37-32(26(4)5)22-29(25(2)3)23-33(37)27(6)7/h16-19,21-27,38-40H,10-15,20H2,1-9H3
InChIKeyVYUWXRLJBUYXAD-UHFFFAOYSA-N
XLogP10.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54256204
4-methoxy-2-methyl-N-nonylaniline
CID 63492120
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 57088176
N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide
CID 70485684
ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
CID 54293937
N-[4-(butylamino)phenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 112980291
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
2,4-dimethoxy-N-pentylaniline
CID 28570496
N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407312
N-(4-methoxy-2-methylphenyl)methanesulfonamide
CID 15851883

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 70490486) is N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CCCCCCCCNc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(OC)cc1C.
What is the InChIKey of N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is VYUWXRLJBUYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O3S/c1-10-11-12-13-14-15-20-38-36-24-30(16-18-35(36)39-34-19-17-31(43-9)21-28(34)8)40-44(41,42)37-32(26(4)5)22-29(25(2)3)23-33(37)27(6)7/h16-19,21-27,38-40H,10-15,20H2,1-9H3.
What are the key properties of N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 621.93 g/mol, XLogP of 10.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 70490486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).