N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide

C18H25ClN2O4S — CID 56586785

IUPACN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
SMILESCOc1ccc(Cl)cc1C1(CNS(=O)(=O)CCCCC#N)CCOCC1
InChIInChI=1S/C18H25ClN2O4S/c1-24-17-6-5-15(19)13-16(17)18(7-10-25-11-8-18)14-21-26(22,23)12-4-2-3-9-20/h5-6,13,21H,2-4,7-8,10-12,14H2,1H3
InChIKeyOTMKOMOCDBXAGJ-UHFFFAOYSA-N
MW400.93 g/mol
LogP3.01
Rot. Bonds9

About N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide

N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide (PubChem CID 56586785) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
PubChem CID56586785
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
SMILESCOc1ccc(Cl)cc1C1(CNS(=O)(=O)CCCCC#N)CCOCC1
InChIInChI=1S/C18H25ClN2O4S/c1-24-17-6-5-15(19)13-16(17)18(7-10-25-11-8-18)14-21-26(22,23)12-4-2-3-9-20/h5-6,13,21H,2-4,7-8,10-12,14H2,1H3
InChIKeyOTMKOMOCDBXAGJ-UHFFFAOYSA-N
XLogP3.01
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613
3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 52756763
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-2-(4-cyanophenyl)acetamide
CID 86959987
(3R)-3-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]oxolan-2-one
CID 95624551
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]butane-1-sulfonamide
CID 110440592
4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
CID 133274696
1-[2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonan-2-yl]-N-methylmethanamine
CID 65006264
2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789809
trans-(1R,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687322
cis-(1S,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687340
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine
CID 133298913

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide?
The IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide (CID 56586785) is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide?
The canonical SMILES for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide is COc1ccc(Cl)cc1C1(CNS(=O)(=O)CCCCC#N)CCOCC1.
What is the InChIKey of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide?
The InChIKey is OTMKOMOCDBXAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c1-24-17-6-5-15(19)13-16(17)18(7-10-25-11-8-18)14-21-26(22,23)12-4-2-3-9-20/h5-6,13,21H,2-4,7-8,10-12,14H2,1H3.
What are the key properties of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide?
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide has a molecular weight of 400.93 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide is sourced from PubChem (CID 56586785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).