2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline

C24H27N3O3S — CID 89378484

IUPAC2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILES[H]/N=C(\c1cc(OCCCN2CCCC2)ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O3S/c25-22-12-11-19(30-16-6-15-27-13-3-4-14-27)17-21(22)24(26)31(28,29)23-10-5-8-18-7-1-2-9-20(18)23/h1-2,5,7-12,17,26H,3-4,6,13-16,25H2/b26-24+
InChIKeyQRNXKIGXNBHYNW-SHHOIMCASA-N
MW437.57 g/mol
LogP4.09
Rot. Bonds7

About 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline

2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline (PubChem CID 89378484) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline.

Molecular Properties

Compound Name2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
PubChem CID89378484
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILES[H]/N=C(\c1cc(OCCCN2CCCC2)ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O3S/c25-22-12-11-19(30-16-6-15-27-13-3-4-14-27)17-21(22)24(26)31(28,29)23-10-5-8-18-7-1-2-9-20(18)23/h1-2,5,7-12,17,26H,3-4,6,13-16,25H2/b26-24+
InChIKeyQRNXKIGXNBHYNW-SHHOIMCASA-N
XLogP4.09
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-aminoethoxy)-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411833
4-[2-(dimethylamino)ethoxy]-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411869
4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 89374669
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
CID 143426593
3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
CID 68679898
3-naphthalen-1-ylsulfonyl-5-(3-piperidin-1-ylpropoxy)-2H-indazole;hydrochloride
CID 68681311
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 89378366
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
formic acid;3-(3-pyrrolidin-1-ylpropoxy)acridin-1-amine
CID 130345824
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107279595

Frequently Asked Questions

What is the IUPAC name of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The IUPAC name of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline (CID 89378484) is 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline.
What is the SMILES notation for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The canonical SMILES for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline is [H]/N=C(\c1cc(OCCCN2CCCC2)ccc1N)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The InChIKey is QRNXKIGXNBHYNW-SHHOIMCASA-N. The full InChI is InChI=1S/C24H27N3O3S/c25-22-12-11-19(30-16-6-15-27-13-3-4-14-27)17-21(22)24(26)31(28,29)23-10-5-8-18-7-1-2-9-20(18)23/h1-2,5,7-12,17,26H,3-4,6,13-16,25H2/b26-24+.
What are the key properties of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline?
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline has a molecular weight of 437.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline is sourced from PubChem (CID 89378484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).