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

C17H22N4O5S — CID 9060761

IUPACN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\[C@@H]1CC=CCC1
InChIInChI=1S/C17H22N4O5S/c22-21(23)17-12-15(27(24,25)20-8-10-26-11-9-20)6-7-16(17)19-18-13-14-4-2-1-3-5-14/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m1/s1
InChIKeyPWRHCRCVFBAKDG-VVTMIQRTSA-N
MW394.45 g/mol
LogP2.37
Rot. Bonds6

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

N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 9060761) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID9060761
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\[C@@H]1CC=CCC1
InChIInChI=1S/C17H22N4O5S/c22-21(23)17-12-15(27(24,25)20-8-10-26-11-9-20)6-7-16(17)19-18-13-14-4-2-1-3-5-14/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m1/s1
InChIKeyPWRHCRCVFBAKDG-VVTMIQRTSA-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)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078098
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
N-[(E)-furan-2-ylmethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 42991051
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5029807
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
1-[(E)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135716394

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 9060761) is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C\[C@@H]1CC=CCC1.
What is the InChIKey of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is PWRHCRCVFBAKDG-VVTMIQRTSA-N. The full InChI is InChI=1S/C17H22N4O5S/c22-21(23)17-12-15(27(24,25)20-8-10-26-11-9-20)6-7-16(17)19-18-13-14-4-2-1-3-5-14/h1-2,6-7,12-14,19H,3-5,8-11H2/b18-13-/t14-/m1/s1.
What are the key properties of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-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)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9060761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).