2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline

C24H33F2N3O2S — CID 18508930

IUPAC2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
SMILESCCCN(CCC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H33F2N3O2S/c1-4-11-29(12-5-2)23-17-19(28-14-6-13-27(3)15-16-28)7-10-24(23)32(30,31)20-8-9-21(25)22(26)18-20/h7-10,17-18H,4-6,11-16H2,1-3H3
InChIKeySBGUUNCZIPSONH-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.57
Rot. Bonds8

About 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline

2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline (PubChem CID 18508930) has the molecular formula C24H33F2N3O2S and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
PubChem CID18508930
Molecular FormulaC24H33F2N3O2S
Molecular Weight465.61 g/mol
Exact Mass465.23
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
SMILESCCCN(CCC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H33F2N3O2S/c1-4-11-29(12-5-2)23-17-19(28-14-6-13-27(3)15-16-28)7-10-24(23)32(30,31)20-8-9-21(25)22(26)18-20/h7-10,17-18H,4-6,11-16H2,1-3H3
InChIKeySBGUUNCZIPSONH-UHFFFAOYSA-N
XLogP4.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
CID 18508909
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
CID 18508938
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
N-ethyl-N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508987
2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
CID 10269278
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 100637513
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline (CID 18508930) is 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline is CCCN(CCC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline?
The InChIKey is SBGUUNCZIPSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O2S/c1-4-11-29(12-5-2)23-17-19(28-14-6-13-27(3)15-16-28)7-10-24(23)32(30,31)20-8-9-21(25)22(26)18-20/h7-10,17-18H,4-6,11-16H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline?
2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline has a molecular weight of 465.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline is sourced from PubChem (CID 18508930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).