3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C22H22N4O3S — CID 10574241

IUPAC3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIInChI=1S/C22H22N4O3S/c23-21(24)18-7-3-4-15(12-18)14-26-11-10-20(22(26)27)25-30(28,29)19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13,20,25H,10-11,14H2,(H3,23,24)/t20-/m0/s1
InChIKeyNTFWSCPFRKNWEI-FQEVSTJZSA-N
MW422.51 g/mol
LogP2.20
Rot. Bonds6

About 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10574241) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10574241
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIInChI=1S/C22H22N4O3S/c23-21(24)18-7-3-4-15(12-18)14-26-11-10-20(22(26)27)25-30(28,29)19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13,20,25H,10-11,14H2,(H3,23,24)/t20-/m0/s1
InChIKeyNTFWSCPFRKNWEI-FQEVSTJZSA-N
XLogP2.20
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[n-(Naphthalen-2-Ylsulfonyl)glycyl-4-Carbamimidoyl-D-Phenylalanyl]piperidine
CID 445157
LB-30057 free base
CID 9913629
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
CID 178051
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester
CID 446605
SR 120819A
CID 5312150
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide
CID 4406
N-alpha-(2-Naphthylsulfonyl)-3-amidino-L-phenylalanine piperazide
CID 446606
(S)-3-(3-(4-(2-Guanidinoethyl)piperidin-1-YL)-2-(naphthalene-2-sulfonamido)-3-oxopropyl)benzimidamide
CID 6852210
Sulfonamidopyrrolidinone 3c
CID 10694772
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11577055
3-[(2S)-2-(anthracene-2-sulfonamido)-3-[4-(3-carbamimidamidopropanoyl)piperazin-1-yl]-3-oxopropyl]benzene-1-carboximidamide
CID 11592600
3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)piperazin-1-yl]-2-(naphthalene-1-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11512593

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10574241) is 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is NTFWSCPFRKNWEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-21(24)18-7-3-4-15(12-18)14-26-11-10-20(22(26)27)25-30(28,29)19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13,20,25H,10-11,14H2,(H3,23,24)/t20-/m0/s1.
What are the key properties of 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 422.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10574241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).