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

C20H21N3O6S — CID 53132570

IUPACN-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-27-17-7-5-13(11-18(17)28-2)22-30(25,26)14-6-8-16-15(12-14)19(21-29-16)20(24)23-9-3-4-10-23/h5-8,11-12,22H,3-4,9-10H2,1-2H3
InChIKeyRHKVPQQJDPUQIM-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.88
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 53132570) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
PubChem CID53132570
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-27-17-7-5-13(11-18(17)28-2)22-30(25,26)14-6-8-16-15(12-14)19(21-29-16)20(24)23-9-3-4-10-23/h5-8,11-12,22H,3-4,9-10H2,1-2H3
InChIKeyRHKVPQQJDPUQIM-UHFFFAOYSA-N
XLogP2.88
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132723
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
N-[(2,5-dimethoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132757
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50837988
N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132643
N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944911
N-(5-chloro-2-methylphenyl)-3-(morpholine-4-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132773
N-(3,4-dimethoxyphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53011733
N-(3-chloro-4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059198
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 55346284
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (CID 53132570) is N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is RHKVPQQJDPUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-27-17-7-5-13(11-18(17)28-2)22-30(25,26)14-6-8-16-15(12-14)19(21-29-16)20(24)23-9-3-4-10-23/h5-8,11-12,22H,3-4,9-10H2,1-2H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 431.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 53132570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).