N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide

C25H27N3O4S — CID 162647097

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIInChI=1S/C25H27N3O4S/c1-31-21-10-8-19-16-22(11-9-18(19)15-21)33(29,30)27-20-12-14-28(17-20)13-4-6-24-23-5-2-3-7-25(23)32-26-24/h2-3,5,7-11,15-16,20,27H,4,6,12-14,17H2,1H3/t20-/m1/s1
InChIKeyQVZCCZRTVHTBPK-HXUWFJFHSA-N
MW465.58 g/mol
LogP3.97
Rot. Bonds8

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide (PubChem CID 162647097) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
PubChem CID162647097
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIInChI=1S/C25H27N3O4S/c1-31-21-10-8-19-16-22(11-9-18(19)15-21)33(29,30)27-20-12-14-28(17-20)13-4-6-24-23-5-2-3-7-25(23)32-26-24/h2-3,5,7-11,15-16,20,27H,4,6,12-14,17H2,1H3/t20-/m1/s1
InChIKeyQVZCCZRTVHTBPK-HXUWFJFHSA-N
XLogP3.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.97
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]-6-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide (CID 162647097) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide is COc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
The InChIKey is QVZCCZRTVHTBPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-31-21-10-8-19-16-22(11-9-18(19)15-21)33(29,30)27-20-12-14-28(17-20)13-4-6-24-23-5-2-3-7-25(23)32-26-24/h2-3,5,7-11,15-16,20,27H,4,6,12-14,17H2,1H3/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.97, 8 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]-6-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 162647097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).