N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide

C18H21N3O4S2 — CID 55895192

IUPACN-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c(C)c1NS(C)(=O)=O
InChIInChI=1S/C18H21N3O4S2/c1-12-11-13(2)18(14(3)17(12)21-26(4,22)23)27(24,25)20-16-7-5-15(6-8-16)9-10-19/h5-8,11,20-21H,9H2,1-4H3
InChIKeyLKLLASXOZKOCEG-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide

N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 55895192) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
PubChem CID55895192
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c(C)c1NS(C)(=O)=O
InChIInChI=1S/C18H21N3O4S2/c1-12-11-13(2)18(14(3)17(12)21-26(4,22)23)27(24,25)20-16-7-5-15(6-8-16)9-10-19/h5-8,11,20-21H,9H2,1-4H3
InChIKeyLKLLASXOZKOCEG-UHFFFAOYSA-N
XLogP2.85
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
CID 55879000
N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
CID 56532181
3-(methanesulfonamido)-2,4,6-trimethyl-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 60532632
N-(3-chloro-4-methoxyphenyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
CID 55879659
3-(methanesulfonamido)-2,4,6-trimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 55896668
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
3-(methanesulfonamido)-2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 60532916
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
N-[4-(cyanomethyl)phenyl]ethanesulfonamide
CID 3668419
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide (CID 55895192) is N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c(C)c1NS(C)(=O)=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is LKLLASXOZKOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-12-11-13(2)18(14(3)17(12)21-26(4,22)23)27(24,25)20-16-7-5-15(6-8-16)9-10-19/h5-8,11,20-21H,9H2,1-4H3.
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 55895192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).