N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C17H22N4O5S — CID 9078098

IUPACN-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\[C@H]2CC=CCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H22N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m0/s1
InChIKeySQOQLZWLSISTRQ-RVAQLADHSA-N
MW394.45 g/mol
LogP2.37
Rot. Bonds6

About N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 9078098) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID9078098
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\[C@H]2CC=CCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H22N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m0/s1
InChIKeySQOQLZWLSISTRQ-RVAQLADHSA-N
XLogP2.37
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060761
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
2-morpholin-4-ylsulfonyl-4-nitro-N-(1-pyridin-4-ylethylideneamino)aniline
CID 4239689

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 9078098) is N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C\[C@H]2CC=CCC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is SQOQLZWLSISTRQ-RVAQLADHSA-N. The full InChI is InChI=1S/C17H22N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m0/s1.
What are the key properties of N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 394.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 9078098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).