1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane

C17H26N2O3S — CID 95751370

IUPAC1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(CC3CC3)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-2-22-16-6-8-17(9-7-16)23(20,21)19-11-3-10-18(12-13-19)14-15-4-5-15/h6-9,15H,2-5,10-14H2,1H3
InChIKeyUEYONNCFXFLXLD-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.19
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane

1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 95751370) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID95751370
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(CC3CC3)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-2-22-16-6-8-17(9-7-16)23(20,21)19-11-3-10-18(12-13-19)14-15-4-5-15/h6-9,15H,2-5,10-14H2,1H3
InChIKeyUEYONNCFXFLXLD-UHFFFAOYSA-N
XLogP2.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
N-cyclopentyl-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 31344259
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
CID 141058059
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane (CID 95751370) is 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane is CCOc1ccc(S(=O)(=O)N2CCCN(CC3CC3)CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is UEYONNCFXFLXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-2-22-16-6-8-17(9-7-16)23(20,21)19-11-3-10-18(12-13-19)14-15-4-5-15/h6-9,15H,2-5,10-14H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane?
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 338.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 95751370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).