N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide

C14H21NO3S3 — CID 146080431

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCC1(O)CSCCSC1
InChIInChI=1S/C14H21NO3S3/c16-14(11-19-7-8-20-12-14)10-15-21(17,18)9-6-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2
InChIKeyBGDHFTSSLPMXKX-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.36
Rot. Bonds6

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide (PubChem CID 146080431) has the molecular formula C14H21NO3S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide
PubChem CID146080431
Molecular FormulaC14H21NO3S3
Molecular Weight347.53 g/mol
Exact Mass347.07
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCC1(O)CSCCSC1
InChIInChI=1S/C14H21NO3S3/c16-14(11-19-7-8-20-12-14)10-15-21(17,18)9-6-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2
InChIKeyBGDHFTSSLPMXKX-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-2-phenylethanesulfonamide
CID 91631208
N-[(1-aminocyclohexyl)methyl]-2-phenylethanesulfonamide;hydrochloride
CID 119958854
N-[(1-hydroxycyclopentyl)methyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110626462
2-phenyl-N-[(1-thiophen-3-ylcyclopropyl)methyl]ethanesulfonamide
CID 146078875
2-hydroxy-3-(2-phenylethylsulfonylamino)propanoic acid
CID 66167720
2-phenyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]ethanesulfonamide
CID 30943250
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71803616
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
2-(4-methoxyphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]ethanesulfonamide
CID 97414730
N'-hydroxy-2-(2-phenylethylsulfonylamino)ethanimidamide
CID 80687011
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 80690880
N-[[3-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 114298015

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide (CID 146080431) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide is O=S(=O)(CCc1ccccc1)NCC1(O)CSCCSC1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide?
The InChIKey is BGDHFTSSLPMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S3/c16-14(11-19-7-8-20-12-14)10-15-21(17,18)9-6-13-4-2-1-3-5-13/h1-5,15-16H,6-12H2.
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide has a molecular weight of 347.53 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 146080431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).