N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide

C24H25N3O3S — CID 162654074

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIInChI=1S/C24H25N3O3S/c28-31(29,24-13-5-8-18-7-1-2-9-20(18)24)26-19-14-16-27(17-19)15-6-11-22-21-10-3-4-12-23(21)30-25-22/h1-5,7-10,12-13,19,26H,6,11,14-17H2/t19-/m1/s1
InChIKeyPUHAZBKUVIJPMC-LJQANCHMSA-N
MW435.55 g/mol
LogP3.97
Rot. Bonds7

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 162654074) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide
PubChem CID162654074
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIInChI=1S/C24H25N3O3S/c28-31(29,24-13-5-8-18-7-1-2-9-20(18)24)26-19-14-16-27(17-19)15-6-11-22-21-10-3-4-12-23(21)30-25-22/h1-5,7-10,12-13,19,26H,6,11,14-17H2/t19-/m1/s1
InChIKeyPUHAZBKUVIJPMC-LJQANCHMSA-N
XLogP3.97
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide (CID 162654074) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide is O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is PUHAZBKUVIJPMC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-31(29,24-13-5-8-18-7-1-2-9-20(18)24)26-19-14-16-27(17-19)15-6-11-22-21-10-3-4-12-23(21)30-25-22/h1-5,7-10,12-13,19,26H,6,11,14-17H2/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 435.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 162654074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).