N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

C16H23N3O4S — CID 133131972

IUPACN-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2noc3c2CCCC3)C[C@H]1C1CC1
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)18-13-9-19(8-12(13)10-6-7-10)16(20)15-11-4-2-3-5-14(11)23-17-15/h10,12-13,18H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyMJHOAUJYWYSITJ-QWHCGFSZSA-N
MW353.44 g/mol
LogP0.95
Rot. Bonds4

About N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 133131972) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID133131972
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2noc3c2CCCC3)C[C@H]1C1CC1
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)18-13-9-19(8-12(13)10-6-7-10)16(20)15-11-4-2-3-5-14(11)23-17-15/h10,12-13,18H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyMJHOAUJYWYSITJ-QWHCGFSZSA-N
XLogP0.95
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 133131972) is N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C(=O)c2noc3c2CCCC3)C[C@H]1C1CC1.
What is the InChIKey of N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MJHOAUJYWYSITJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(21,22)18-13-9-19(8-12(13)10-6-7-10)16(20)15-11-4-2-3-5-14(11)23-17-15/h10,12-13,18H,2-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 133131972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).