1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene

C14H20N2O4S — CID 54246963

IUPAC1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(NS(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-9-11(16-21(18)19)7-8-13(12)15-10-5-3-2-4-6-10/h7-10,15-16H,2-6H2,1H3,(H,18,19)
InChIKeyPUWKHVXVYXJMNZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.77
Rot. Bonds5

About 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene

1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene (PubChem CID 54246963) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene
PubChem CID54246963
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(NS(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-9-11(16-21(18)19)7-8-13(12)15-10-5-3-2-4-6-10/h7-10,15-16H,2-6H2,1H3,(H,18,19)
InChIKeyPUWKHVXVYXJMNZ-UHFFFAOYSA-N
XLogP2.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
2-(cyclohexylamino)-5-methoxybenzoic acid
CID 82932893
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 3-(cyclohexylamino)-5-methoxy-2-methylbenzoate
CID 129108901
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-(cyclopropylamino)benzoate
CID 83697867
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
2-(cyclohexylamino)-N-(4-methoxyphenyl)-5-methylbenzamide
CID 71049986

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene?
The IUPAC name of 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene (CID 54246963) is 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene.
What is the SMILES notation for 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene?
The canonical SMILES for 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene is COC(=O)c1cc(NS(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene?
The InChIKey is PUWKHVXVYXJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)12-9-11(16-21(18)19)7-8-13(12)15-10-5-3-2-4-6-10/h7-10,15-16H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene?
1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene has a molecular weight of 312.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-2-methoxycarbonyl-4-(sulfinoamino)benzene is sourced from PubChem (CID 54246963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).