2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide

C14H18ClNO2S — CID 107031032

IUPAC2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
SMILESO=C(NCC1CCCCC1O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H18ClNO2S/c15-12-6-5-10(19)7-11(12)14(18)16-8-9-3-1-2-4-13(9)17/h5-7,9,13,17,19H,1-4,8H2,(H,16,18)
InChIKeyJASJJMAFGXOJFR-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.91
Rot. Bonds3

About 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide

2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide (PubChem CID 107031032) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
PubChem CID107031032
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
SMILESO=C(NCC1CCCCC1O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H18ClNO2S/c15-12-6-5-10(19)7-11(12)14(18)16-8-9-3-1-2-4-13(9)17/h5-7,9,13,17,19H,1-4,8H2,(H,16,18)
InChIKeyJASJJMAFGXOJFR-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-4-sulfanylbenzamide
CID 107031044
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247
2-chloro-N-[2-(hydroxymethyl)cyclohexyl]-5-sulfanylbenzamide
CID 106367904
3,6-dichloro-N-[(2-hydroxycyclohexyl)methyl]pyridazine-4-carboxamide
CID 64929672
2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107030749
2,6-dichloro-N-[(2-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 106993969
2-chloro-4-fluoro-N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-5-methylbenzamide
CID 167757534
4-chloro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 13427946
2-chloro-N-[2-(hydroxymethyl)cyclopentyl]-5-sulfanylbenzamide
CID 114179839
3-chloro-N-[(2-hydroxycyclohexyl)methyl]-4-iodobenzamide
CID 103736731
2,4-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64928717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide (CID 107031032) is 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide is O=C(NCC1CCCCC1O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide?
The InChIKey is JASJJMAFGXOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-12-6-5-10(19)7-11(12)14(18)16-8-9-3-1-2-4-13(9)17/h5-7,9,13,17,19H,1-4,8H2,(H,16,18).
What are the key properties of 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide?
2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide has a molecular weight of 299.82 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107031032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).