5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide

C14H18ClNO3S2 — CID 146080294

IUPAC5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C14H18ClNO3S2/c1-19-12-3-2-10(15)6-11(12)13(17)16-7-14(18)8-20-4-5-21-9-14/h2-3,6,18H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyPLZUUHPYFQYTLD-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.29
Rot. Bonds4

About 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide

5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide (PubChem CID 146080294) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide
PubChem CID146080294
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C14H18ClNO3S2/c1-19-12-3-2-10(15)6-11(12)13(17)16-7-14(18)8-20-4-5-21-9-14/h2-3,6,18H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyPLZUUHPYFQYTLD-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
CID 146080453
5-chloro-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78957154
N-[(2-bromocyclopentyl)methyl]-5-chloro-2-methoxybenzamide
CID 113275434
2-[1-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165285
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
5-chloro-N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methoxybenzamide
CID 95984859
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
N-[(3-hydroxyazetidin-3-yl)methyl]-2-methoxy-5-methylbenzamide
CID 114189599
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 885064
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide (CID 146080294) is 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCC1(O)CSCCSC1.
What is the InChIKey of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide?
The InChIKey is PLZUUHPYFQYTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-19-12-3-2-10(15)6-11(12)13(17)16-7-14(18)8-20-4-5-21-9-14/h2-3,6,18H,4-5,7-9H2,1H3,(H,16,17).
What are the key properties of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide?
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide has a molecular weight of 347.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 146080294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).