3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide

C14H18ClNO4S — CID 126852014

IUPAC3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-20-13-6-5-11(9-12(13)15)21(18,19)16-10-14(17)7-3-2-4-8-14/h3,5-7,9,16-17H,2,4,8,10H2,1H3
InChIKeyFLOFNZPEEJNLMB-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.10
Rot. Bonds5

About 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide

3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 126852014) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide
PubChem CID126852014
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-20-13-6-5-11(9-12(13)15)21(18,19)16-10-14(17)7-3-2-4-8-14/h3,5-7,9,16-17H,2,4,8,10H2,1H3
InChIKeyFLOFNZPEEJNLMB-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
CID 97414736
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide
CID 126854062
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
3-chloro-4-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450563
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
CID 119043375
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
3-chloro-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxybenzenesulfonamide
CID 62498134

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide (CID 126852014) is 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FLOFNZPEEJNLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-13-6-5-11(9-12(13)15)21(18,19)16-10-14(17)7-3-2-4-8-14/h3,5-7,9,16-17H,2,4,8,10H2,1H3.
What are the key properties of 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide?
3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 331.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 126852014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).