N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C25H23F3N4O6S — CID 70084732

IUPACN-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc[nH]c5c4)C3=O)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4S.C2HF3O2/c1-31-18-5-3-16-4-6-19(12-17(16)11-18)32(29,30)26-21-8-9-27(23(21)28)13-15-2-7-20-22(10-15)25-14-24-20;3-2(4,5)1(6)7/h2-7,10-12,14,21,26H,8-9,13H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeyMGBXCZRURZLLGG-BOXHHOBZSA-N
MW564.54 g/mol
LogP3.44
Rot. Bonds6

About N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70084732) has the molecular formula C25H23F3N4O6S and a molecular weight of 564.54 g/mol. Its IUPAC name is N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70084732
Molecular FormulaC25H23F3N4O6S
Molecular Weight564.54 g/mol
Exact Mass564.13
IUPAC NameN-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc[nH]c5c4)C3=O)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4S.C2HF3O2/c1-31-18-5-3-16-4-6-19(12-17(16)11-18)32(29,30)26-21-8-9-27(23(21)28)13-15-2-7-20-22(10-15)25-14-24-20;3-2(4,5)1(6)7/h2-7,10-12,14,21,26H,8-9,13H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1
InChIKeyMGBXCZRURZLLGG-BOXHHOBZSA-N
XLogP3.44
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 134146016
N-[1-[(2-aminoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 10116445
7-methoxy-N-[(3S)-2-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 140986658
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[2,3-c]pyridin-7-yl] 2,2,2-trifluoroacetate
CID 90830973
[3-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thieno[3,2-c]pyridin-4-yl] 2,2,2-trifluoroacetate
CID 90829658
N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride
CID 157178787
2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 67365960
2-chloro-N-[(3S)-1-[(3-methanehydrazonoylphenyl)methyl]-2-oxopyrrolidin-3-yl]quinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 159530139
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366012
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 70084732) is N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc[nH]c5c4)C3=O)cc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGBXCZRURZLLGG-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H22N4O4S.C2HF3O2/c1-31-18-5-3-16-4-6-19(12-17(16)11-18)32(29,30)26-21-8-9-27(23(21)28)13-15-2-7-20-22(10-15)25-14-24-20;3-2(4,5)1(6)7/h2-7,10-12,14,21,26H,8-9,13H2,1H3,(H,24,25);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70084732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).