N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide

C27H26N2O6S3 — CID 59994933

IUPACN-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide
SMILESCNc1ccc(Cc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O6S3/c1-28-22-7-3-20(4-8-22)19-21-5-9-23(10-6-21)29-38(34,35)27-17-15-26(16-18-27)37(32,33)25-13-11-24(12-14-25)36(2,30)31/h3-18,28-29H,19H2,1-2H3
InChIKeyNCRRSNKFSFOJMA-UHFFFAOYSA-N
MW570.71 g/mol
LogP4.36
Rot. Bonds9

About N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide

N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide (PubChem CID 59994933) has the molecular formula C27H26N2O6S3 and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide
PubChem CID59994933
Molecular FormulaC27H26N2O6S3
Molecular Weight570.71 g/mol
Exact Mass570.10
IUPAC NameN-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide
SMILESCNc1ccc(Cc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O6S3/c1-28-22-7-3-20(4-8-22)19-21-5-9-23(10-6-21)29-38(34,35)27-17-15-26(16-18-27)37(32,33)25-13-11-24(12-14-25)36(2,30)31/h3-18,28-29H,19H2,1-2H3
InChIKeyNCRRSNKFSFOJMA-UHFFFAOYSA-N
XLogP4.36
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethynylphenyl)-4-(methylamino)benzenesulfonamide
CID 174599338
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
4-amino-N-[4-(4-aminophenyl)sulfonylphenyl]benzenesulfonamide
CID 13052807
N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
CID 15735
N-methyl-4-(methylamino)benzenesulfonamide
CID 15049669
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide
CID 59994937

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide (CID 59994933) is N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide is CNc1ccc(Cc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is NCRRSNKFSFOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S3/c1-28-22-7-3-20(4-8-22)19-21-5-9-23(10-6-21)29-38(34,35)27-17-15-26(16-18-27)37(32,33)25-13-11-24(12-14-25)36(2,30)31/h3-18,28-29H,19H2,1-2H3.
What are the key properties of N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide?
N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 570.71 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(methylamino)phenyl]methyl]phenyl]-4-(4-methylsulfonylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 59994933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).