N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

C20H21N3O4S — CID 53132643

IUPACN-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-5-7-15(8-6-14)22(2)28(25,26)16-9-10-18-17(13-16)19(21-27-18)20(24)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyXZVODNHKMXDQHW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.20
Rot. Bonds4

About N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 53132643) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
PubChem CID53132643
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-5-7-15(8-6-14)22(2)28(25,26)16-9-10-18-17(13-16)19(21-27-18)20(24)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyXZVODNHKMXDQHW-UHFFFAOYSA-N
XLogP3.20
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide 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

[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
CID 53132702
N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132723
N-(2-chlorophenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132745
N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132570
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50837988
N-(5-chloro-2-methylphenyl)-3-(morpholine-4-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132773
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239
N-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55884632
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55646194
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (CID 53132643) is N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is Cc1ccc(N(C)S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is XZVODNHKMXDQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-5-7-15(8-6-14)22(2)28(25,26)16-9-10-18-17(13-16)19(21-27-18)20(24)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 399.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 53132643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).