N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide

C17H25NO3S — CID 111539894

IUPACN-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide
SMILESCC(C)S(=O)c1ccc(C(=O)NCC2(O)CCCCC2)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)22(21)15-8-6-14(7-9-15)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,13,20H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyZHGQKGGBBMMTJQ-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.63
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide

N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide (PubChem CID 111539894) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide
PubChem CID111539894
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide
SMILESCC(C)S(=O)c1ccc(C(=O)NCC2(O)CCCCC2)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)22(21)15-8-6-14(7-9-15)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,13,20H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyZHGQKGGBBMMTJQ-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123054
4-formyl-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446164
4-ethoxy-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64866990
N-[(1-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 64868056
N-[(1-hydroxycyclohexyl)methyl]-4-piperidin-1-ylbenzamide
CID 111560567
4-formamido-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111539885
4-bromo-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445424
N-[(1-hydroxycyclopentyl)methyl]-4-[[methyl(2-methylpropanoyl)amino]methyl]benzamide
CID 111459565
N-[(1-hydroxycyclohexyl)methyl]-4-(1H-pyrrole-3-carbonyl)benzamide
CID 111744569
4-benzamido-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331437
N-[(1-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 64868051
N-[2-[(1-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 65113599

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide (CID 111539894) is N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide is CC(C)S(=O)c1ccc(C(=O)NCC2(O)CCCCC2)cc1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide?
The InChIKey is ZHGQKGGBBMMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13(2)22(21)15-8-6-14(7-9-15)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,13,20H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide?
N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide has a molecular weight of 323.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-4-propan-2-ylsulfinylbenzamide is sourced from PubChem (CID 111539894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).