5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide

C23H20ClN3O4S — CID 54501431

IUPAC5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)ccc2c1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-31-21-8-5-17-12-18(6-7-19(17)22(21)24)32(29,30)26-20-9-10-27(23(20)28)14-16-4-2-3-15(11-16)13-25/h2-8,11-12,20,26H,9-10,14H2,1H3/t20-/m0/s1
InChIKeyYCSAFCKAQJPIFB-FQEVSTJZSA-N
MW469.95 g/mol
LogP3.45
Rot. Bonds6

About 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide

5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide (PubChem CID 54501431) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
PubChem CID54501431
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)ccc2c1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-31-21-8-5-17-12-18(6-7-19(17)22(21)24)32(29,30)26-20-9-10-27(23(20)28)14-16-4-2-3-15(11-16)13-25/h2-8,11-12,20,26H,9-10,14H2,1H3/t20-/m0/s1
InChIKeyYCSAFCKAQJPIFB-FQEVSTJZSA-N
XLogP3.45
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide (CID 54501431) is 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide is COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)ccc2c1Cl.
What is the InChIKey of 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
The InChIKey is YCSAFCKAQJPIFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-31-21-8-5-17-12-18(6-7-19(17)22(21)24)32(29,30)26-20-9-10-27(23(20)28)14-16-4-2-3-15(11-16)13-25/h2-8,11-12,20,26H,9-10,14H2,1H3/t20-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide?
5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide has a molecular weight of 469.95 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 54501431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).