N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide

C20H26FN3O4S2 — CID 3396597

IUPACN,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H26FN3O4S2/c1-3-24(4-2)30(27,28)18-11-12-20(23-13-5-6-14-23)19(15-18)22-29(25,26)17-9-7-16(21)8-10-17/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyPGYYQMOLFCFCMF-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.26
Rot. Bonds8

About N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide

N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 3396597) has the molecular formula C20H26FN3O4S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID3396597
Molecular FormulaC20H26FN3O4S2
Molecular Weight455.58 g/mol
Exact Mass455.13
IUPAC NameN,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H26FN3O4S2/c1-3-24(4-2)30(27,28)18-11-12-20(23-13-5-6-14-23)19(15-18)22-29(25,26)17-9-7-16(21)8-10-17/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyPGYYQMOLFCFCMF-UHFFFAOYSA-N
XLogP3.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Oryzalin metabolite OR-7
CID 121474266
3-Amino-n-methyl-4-(methylamino)benzenesulfonamide
CID 274142
4-fluoro-N-[2-(1-piperidinyl)phenyl]benzenesulfonamide
CID 2814221
3-amino-4-(cyclohexylamino)-N-methylbenzenesulfonamide
CID 43449113
1-Methyl-4-(4-pyrrolidin-1-ylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 89699436
3-(benzylamino)-4-(cyclopentylamino)-N-ethylbenzenesulfonamide
CID 121334891
3-amino-4-(cyclohexylamino)-N-ethylbenzenesulfonamide
CID 121334908
3-amino-4-(cyclopentylamino)-N-ethylbenzenesulfonamide
CID 121334950
3-amino-4-(cyclopropylamino)-N-ethylbenzenesulfonamide
CID 121334953
3-amino-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide
CID 121334989
3-amino-4-(cyclohexylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 139396850
3-amino-4-(cyclohexylamino)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 145954505

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide (CID 3396597) is N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is PGYYQMOLFCFCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4S2/c1-3-24(4-2)30(27,28)18-11-12-20(23-13-5-6-14-23)19(15-18)22-29(25,26)17-9-7-16(21)8-10-17/h7-12,15,22H,3-6,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide?
N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 3396597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).