2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline

C21H28FN3O2S — CID 18508938

IUPAC2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
SMILESCCCNc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H28FN3O2S/c1-3-10-23-20-16-18(25-12-5-11-24(2)13-14-25)8-9-21(20)28(26,27)19-7-4-6-17(22)15-19/h4,6-9,15-16,23H,3,5,10-14H2,1-2H3
InChIKeySOSMLQIQXPQXBL-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.62
Rot. Bonds6

About 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline

2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline (PubChem CID 18508938) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
PubChem CID18508938
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
SMILESCCCNc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H28FN3O2S/c1-3-10-23-20-16-18(25-12-5-11-24(2)13-14-25)8-9-21(20)28(26,27)19-7-4-6-17(22)15-19/h4,6-9,15-16,23H,3,5,10-14H2,1-2H3
InChIKeySOSMLQIQXPQXBL-UHFFFAOYSA-N
XLogP3.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
N-[2-(ethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-3-fluorobenzenesulfonamide
CID 22272539
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
N-ethyl-N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508987
2-(3-fluorophenyl)sulfonyl-N-methyl-5-piperazin-1-ylaniline
CID 18508958
2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
CID 18508930
2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
CID 18508909
2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
CID 10269278
4-(3-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)quinoline
CID 71587769
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline?
The IUPAC name of 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline (CID 18508938) is 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline.
What is the SMILES notation for 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline?
The canonical SMILES for 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline is CCCNc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline?
The InChIKey is SOSMLQIQXPQXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-3-10-23-20-16-18(25-12-5-11-24(2)13-14-25)8-9-21(20)28(26,27)19-7-4-6-17(22)15-19/h4,6-9,15-16,23H,3,5,10-14H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline?
2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline has a molecular weight of 405.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline is sourced from PubChem (CID 18508938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).