1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

C16H23ClN2O4S — CID 134161100

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-22-16-4-3-14(11-15(16)17)24(20,21)19-7-2-6-18(8-9-19)13-5-10-23-12-13/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyYCICWQZHFGDVLL-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.83
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (PubChem CID 134161100) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
PubChem CID134161100
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-22-16-4-3-14(11-15(16)17)24(20,21)19-7-2-6-18(8-9-19)13-5-10-23-12-13/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyYCICWQZHFGDVLL-UHFFFAOYSA-N
XLogP1.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134160894
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 129435847
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
1-[(3R)-oxolan-3-yl]-4-(4-propylphenyl)sulfonylpiperazine
CID 97098948
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 75443816
(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919232
1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 131901038
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
4-(3-chloro-4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 47387477

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (CID 134161100) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The InChIKey is YCICWQZHFGDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-22-16-4-3-14(11-15(16)17)24(20,21)19-7-2-6-18(8-9-19)13-5-10-23-12-13/h3-4,11,13H,2,5-10,12H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane has a molecular weight of 374.89 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 134161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).