N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide

C16H20N2O2S2 — CID 56787387

IUPACN-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCCc3sccc3C2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-22(19,20)17-15-6-4-13(5-7-15)11-18-9-2-3-16-14(12-18)8-10-21-16/h4-8,10,17H,2-3,9,11-12H2,1H3
InChIKeyKQCVBJUONFSGHU-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.07
Rot. Bonds4

About N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide

N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide (PubChem CID 56787387) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide
PubChem CID56787387
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC NameN-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCCc3sccc3C2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-22(19,20)17-15-6-4-13(5-7-15)11-18-9-2-3-16-14(12-18)8-10-21-16/h4-8,10,17H,2-3,9,11-12H2,1H3
InChIKeyKQCVBJUONFSGHU-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-methylsulfonylpiperidin-3-yl)methyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 84586993
N-[4-[4-[(4-oxopiperidin-1-yl)methyl]phenoxy]phenyl]methanesulfonamide
CID 58688842
5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 3041286
2,6-dichloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)aniline
CID 82832751
5-[(3,5-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3041283
N-[4-[[3-[(4-tert-butylphenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]phenyl]methanesulfonamide
CID 11949830
5-[(4-chloro-3-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 43350268
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-iodoaniline
CID 112750992
formic acid;5-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 154908867
5-(2,2-dimethylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176622093
N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
CID 100664562
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide (CID 56787387) is N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CN2CCCc3sccc3C2)cc1.
What is the InChIKey of N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide?
The InChIKey is KQCVBJUONFSGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-22(19,20)17-15-6-4-13(5-7-15)11-18-9-2-3-16-14(12-18)8-10-21-16/h4-8,10,17H,2-3,9,11-12H2,1H3.
What are the key properties of N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide?
N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide has a molecular weight of 336.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylmethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 56787387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).