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

C22H29F2N3O2S — CID 18508909

IUPAC2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCN(CC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H29F2N3O2S/c1-4-26(5-2)21-15-17(27-12-6-11-25(3)13-14-27)7-10-22(21)30(28,29)18-8-9-19(23)20(24)16-18/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyWUHMAOJNTTUNOR-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.79
Rot. Bonds6

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

2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline (PubChem CID 18508909) has the molecular formula C22H29F2N3O2S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
PubChem CID18508909
Molecular FormulaC22H29F2N3O2S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCN(CC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H29F2N3O2S/c1-4-26(5-2)21-15-17(27-12-6-11-25(3)13-14-27)7-10-22(21)30(28,29)18-8-9-19(23)20(24)16-18/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyWUHMAOJNTTUNOR-UHFFFAOYSA-N
XLogP3.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
CID 18508930
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
N-ethyl-N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508987
2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
CID 18508938
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
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
N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide
CID 18508926

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline (CID 18508909) is 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline is CCN(CC)c1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline?
The InChIKey is WUHMAOJNTTUNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2S/c1-4-26(5-2)21-15-17(27-12-6-11-25(3)13-14-27)7-10-22(21)30(28,29)18-8-9-19(23)20(24)16-18/h7-10,15-16H,4-6,11-14H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline?
2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline has a molecular weight of 437.56 g/mol, XLogP of 3.79, 6 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-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 18508909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).