(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane

C16H22F3NO3S — CID 100713738

IUPAC(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
SMILESCOc1ccc([C@@H]2CCCCN(S(=O)(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H22F3NO3S/c1-23-15-7-5-13(6-8-15)14-4-2-3-10-20(12-14)24(21,22)11-9-16(17,18)19/h5-8,14H,2-4,9-12H2,1H3/t14-/m1/s1
InChIKeyDHXUPVXFZYRMSM-CQSZACIVSA-N
MW365.42 g/mol
LogP3.55
Rot. Bonds5

About (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane

(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane (PubChem CID 100713738) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
PubChem CID100713738
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Name(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
SMILESCOc1ccc([C@@H]2CCCCN(S(=O)(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H22F3NO3S/c1-23-15-7-5-13(6-8-15)14-4-2-3-10-20(12-14)24(21,22)11-9-16(17,18)19/h5-8,14H,2-4,9-12H2,1H3/t14-/m1/s1
InChIKeyDHXUPVXFZYRMSM-CQSZACIVSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 99876889
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
3-methoxy-6-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyridazine
CID 91627548
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
[[cyano-(4-methoxyphenyl)methyl]amino] 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1-difluoropropane-1-sulfonate
CID 88989254

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane (CID 100713738) is (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane is COc1ccc([C@@H]2CCCCN(S(=O)(=O)CCC(F)(F)F)C2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane?
The InChIKey is DHXUPVXFZYRMSM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-23-15-7-5-13(6-8-15)14-4-2-3-10-20(12-14)24(21,22)11-9-16(17,18)19/h5-8,14H,2-4,9-12H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane?
(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane has a molecular weight of 365.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane is sourced from PubChem (CID 100713738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).