N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide

C30H26FN3O4S — CID 139802151

IUPACN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3F)[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C30H26FN3O4S/c1-38-26-11-9-23-10-12-27(17-25(23)16-26)39(36,37)34(20-24-7-2-3-8-28(24)31)29-13-14-33(30(29)35)19-22-6-4-5-21(15-22)18-32/h2-12,15-17,29H,13-14,19-20H2,1H3/t29-/m0/s1
InChIKeyCDVVVJGRDXPISV-LJAQVGFWSA-N
MW543.62 g/mol
LogP4.85
Rot. Bonds8

About N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 139802151) has the molecular formula C30H26FN3O4S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID139802151
Molecular FormulaC30H26FN3O4S
Molecular Weight543.62 g/mol
Exact Mass543.16
IUPAC NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3F)[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C30H26FN3O4S/c1-38-26-11-9-23-10-12-27(17-25(23)16-26)39(36,37)34(20-24-7-2-3-8-28(24)31)29-13-14-33(30(29)35)19-22-6-4-5-21(15-22)18-32/h2-12,15-17,29H,13-14,19-20H2,1H3/t29-/m0/s1
InChIKeyCDVVVJGRDXPISV-LJAQVGFWSA-N
XLogP4.85
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10721219
N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide
CID 139831104
2-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-naphthalen-2-ylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 18392423
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(1H-pyrazol-5-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 10721365
2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide
CID 18392280
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 11800766
2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 67581126
2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 67583023
N-benzyl-2-[[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide;2,2,2-trifluoroacetic acid
CID 67367278
N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110608
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623
2-[[(3S)-1-[(2-carbamimidoyl-4-pyridinyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]acetamide
CID 18392260

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide (CID 139802151) is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3F)[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is CDVVVJGRDXPISV-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H26FN3O4S/c1-38-26-11-9-23-10-12-27(17-25(23)16-26)39(36,37)34(20-24-7-2-3-8-28(24)31)29-13-14-33(30(29)35)19-22-6-4-5-21(15-22)18-32/h2-12,15-17,29H,13-14,19-20H2,1H3/t29-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide?
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 543.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 139802151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).