N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide

C18H21N3O4S — CID 155872967

IUPACN-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide
SMILESO=C(c1noc2c1CC(NS(=O)(=O)c1ccccc1)CC2)N1CCCC1
InChIInChI=1S/C18H21N3O4S/c22-18(21-10-4-5-11-21)17-15-12-13(8-9-16(15)25-19-17)20-26(23,24)14-6-2-1-3-7-14/h1-3,6-7,13,20H,4-5,8-12H2
InChIKeyKVYMVHRGHTWVHU-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.75
Rot. Bonds4

About N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide

N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide (PubChem CID 155872967) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide
PubChem CID155872967
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide
SMILESO=C(c1noc2c1CC(NS(=O)(=O)c1ccccc1)CC2)N1CCCC1
InChIInChI=1S/C18H21N3O4S/c22-18(21-10-4-5-11-21)17-15-12-13(8-9-16(15)25-19-17)20-26(23,24)14-6-2-1-3-7-14/h1-3,6-7,13,20H,4-5,8-12H2
InChIKeyKVYMVHRGHTWVHU-UHFFFAOYSA-N
XLogP1.75
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzamide
CID 155871322
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]propanamide
CID 155871943
2-morpholin-4-yl-N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155875485
N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155879912
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
CID 17022431
N-[(3S)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]benzenesulfonamide
CID 95297567
5-benzamido-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155872314
4-fluoro-N-[1-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 60511625
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19327688
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41139801
N-[1-(quinoxaline-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 33332472

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide (CID 155872967) is N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide is O=C(c1noc2c1CC(NS(=O)(=O)c1ccccc1)CC2)N1CCCC1.
What is the InChIKey of N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide?
The InChIKey is KVYMVHRGHTWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-18(21-10-4-5-11-21)17-15-12-13(8-9-16(15)25-19-17)20-26(23,24)14-6-2-1-3-7-14/h1-3,6-7,13,20H,4-5,8-12H2.
What are the key properties of N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide?
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 155872967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).