N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide

C27H30N4O4S — CID 89362695

IUPACN-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILES[H]/N=C(\C=C\c1ccccc1)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(N2CCCC2)cc1N
InChIInChI=1S/C27H30N4O4S/c1-34-26-13-11-20(16-27(26)35-2)36(32,33)30-24-17-21(22(28)12-10-19-8-4-3-5-9-19)23(29)18-25(24)31-14-6-7-15-31/h3-5,8-13,16-18,28,30H,6-7,14-15,29H2,1-2H3/b12-10+,28-22+
InChIKeyMOMMDLQQMFPGDL-NGAGATJCSA-N
MW506.63 g/mol
LogP4.77
Rot. Bonds9

About N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 89362695) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID89362695
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC NameN-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILES[H]/N=C(\C=C\c1ccccc1)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(N2CCCC2)cc1N
InChIInChI=1S/C27H30N4O4S/c1-34-26-13-11-20(16-27(26)35-2)36(32,33)30-24-17-21(22(28)12-10-19-8-4-3-5-9-19)23(29)18-25(24)31-14-6-7-15-31/h3-5,8-13,16-18,28,30H,6-7,14-15,29H2,1-2H3/b12-10+,28-22+
InChIKeyMOMMDLQQMFPGDL-NGAGATJCSA-N
XLogP4.77
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide 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

3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine
CID 89362760
4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide
CID 57236719
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
N-[6-(azepan-1-yl)pyridazin-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 113045402
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide (CID 89362695) is N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide is [H]/N=C(\C=C\c1ccccc1)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(N2CCCC2)cc1N.
What is the InChIKey of N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is MOMMDLQQMFPGDL-NGAGATJCSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-34-26-13-11-20(16-27(26)35-2)36(32,33)30-24-17-21(22(28)12-10-19-8-4-3-5-9-19)23(29)18-25(24)31-14-6-7-15-31/h3-5,8-13,16-18,28,30H,6-7,14-15,29H2,1-2H3/b12-10+,28-22+.
What are the key properties of N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 89362695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).