N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

C23H23N5O4S — CID 134146016

IUPACN-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc(N)[nH]c5c4)C3=O)cc2c1
InChIInChI=1S/C23H23N5O4S/c1-32-17-5-3-15-4-6-18(12-16(15)11-17)33(30,31)27-20-8-9-28(22(20)29)13-14-2-7-19-21(10-14)26-23(24)25-19/h2-7,10-12,20,27H,8-9,13H2,1H3,(H3,24,25,26)/t20-/m0/s1
InChIKeyBTOKMAIVSPYLMD-FQEVSTJZSA-N
MW465.54 g/mol
LogP2.39
Rot. Bonds6

About N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 134146016) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID134146016
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC NameN-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc(N)[nH]c5c4)C3=O)cc2c1
InChIInChI=1S/C23H23N5O4S/c1-32-17-5-3-15-4-6-18(12-16(15)11-17)33(30,31)27-20-8-9-28(22(20)29)13-14-2-7-19-21(10-14)26-23(24)25-19/h2-7,10-12,20,27H,8-9,13H2,1H3,(H3,24,25,26)/t20-/m0/s1
InChIKeyBTOKMAIVSPYLMD-FQEVSTJZSA-N
XLogP2.39
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (CID 134146016) is N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc(N)[nH]c5c4)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is BTOKMAIVSPYLMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-32-17-5-3-15-4-6-18(12-16(15)11-17)33(30,31)27-20-8-9-28(22(20)29)13-14-2-7-19-21(10-14)26-23(24)25-19/h2-7,10-12,20,27H,8-9,13H2,1H3,(H3,24,25,26)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 465.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 134146016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).