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

C22H23N3O3S2 — CID 162674129

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIInChI=1S/C22H23N3O3S2/c26-30(27,22-14-16-6-1-4-10-21(16)29-22)24-17-11-13-25(15-17)12-5-8-19-18-7-2-3-9-20(18)28-23-19/h1-4,6-7,9-10,14,17,24H,5,8,11-13,15H2/t17-/m1/s1
InChIKeyHEEFMGUIOXQXAL-QGZVFWFLSA-N
MW441.58 g/mol
LogP4.03
Rot. Bonds7

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

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 162674129) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID162674129
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIInChI=1S/C22H23N3O3S2/c26-30(27,22-14-16-6-1-4-10-21(16)29-22)24-17-11-13-25(15-17)12-5-8-19-18-7-2-3-9-20(18)28-23-19/h1-4,6-7,9-10,14,17,24H,5,8,11-13,15H2/t17-/m1/s1
InChIKeyHEEFMGUIOXQXAL-QGZVFWFLSA-N
XLogP4.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 162674129) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is HEEFMGUIOXQXAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-30(27,22-14-16-6-1-4-10-21(16)29-22)24-17-11-13-25(15-17)12-5-8-19-18-7-2-3-9-20(18)28-23-19/h1-4,6-7,9-10,14,17,24H,5,8,11-13,15H2/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 441.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 162674129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).