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

C21H25N3O3S — CID 162652285

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-6-4-7-18(14-16)28(25,26)23-17-11-13-24(15-17)12-5-9-20-19-8-2-3-10-21(19)27-22-20/h2-4,6-8,10,14,17,23H,5,9,11-13,15H2,1H3/t17-/m1/s1
InChIKeySYYIAXPMUWTBLV-QGZVFWFLSA-N
MW399.52 g/mol
LogP3.12
Rot. Bonds7

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

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide (PubChem CID 162652285) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
PubChem CID162652285
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-6-4-7-18(14-16)28(25,26)23-17-11-13-24(15-17)12-5-9-20-19-8-2-3-10-21(19)27-22-20/h2-4,6-8,10,14,17,23H,5,9,11-13,15H2,1H3/t17-/m1/s1
InChIKeySYYIAXPMUWTBLV-QGZVFWFLSA-N
XLogP3.12
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.12
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]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide (CID 162652285) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)c1.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide?
The InChIKey is SYYIAXPMUWTBLV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16-6-4-7-18(14-16)28(25,26)23-17-11-13-24(15-17)12-5-9-20-19-8-2-3-10-21(19)27-22-20/h2-4,6-8,10,14,17,23H,5,9,11-13,15H2,1H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.12, 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 162652285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).