N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide

C21H25N3O3S — CID 52939281

IUPACN-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-21(25)23-19-8-10-20(11-9-19)28(26,27)22-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24/h2,5-11,14,22H,1,3-4,12-13,15-16H2,(H,23,25)
InChIKeyCNQHTWZJIYBMOZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.89
Rot. Bonds8

About N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide

N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide (PubChem CID 52939281) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
PubChem CID52939281
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-21(25)23-19-8-10-20(11-9-19)28(26,27)22-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24/h2,5-11,14,22H,1,3-4,12-13,15-16H2,(H,23,25)
InChIKeyCNQHTWZJIYBMOZ-UHFFFAOYSA-N
XLogP2.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide 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

N-[4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]acetamide
CID 26531816
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
3-(benzenesulfonamido)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46417093
N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 60620575
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096859
1-acetyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55872975
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide (CID 52939281) is N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1.
What is the InChIKey of N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The InChIKey is CNQHTWZJIYBMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-21(25)23-19-8-10-20(11-9-19)28(26,27)22-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24/h2,5-11,14,22H,1,3-4,12-13,15-16H2,(H,23,25).
What are the key properties of N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 52939281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).