N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H24N4O5S — CID 7529719

IUPACN-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@H]1CCC/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24N4O5S/c1-13-3-2-4-14(11-13)18-19-16-6-5-15(12-17(16)21(22)23)27(24,25)20-7-9-26-10-8-20/h5-6,12-13,19H,2-4,7-11H2,1H3/b18-14-/t13-/m0/s1
InChIKeyCDPLGSNGHSKBNZ-SSICXYGWSA-N
MW396.47 g/mol
LogP2.59
Rot. Bonds5

About N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 7529719) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID7529719
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC NameN-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@H]1CCC/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24N4O5S/c1-13-3-2-4-14(11-13)18-19-16-6-5-15(12-17(16)21(22)23)27(24,25)20-7-9-26-10-8-20/h5-6,12-13,19H,2-4,7-11H2,1H3/b18-14-/t13-/m0/s1
InChIKeyCDPLGSNGHSKBNZ-SSICXYGWSA-N
XLogP2.59
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3-methylcyclohexylidene)amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4122087
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-propylpiperidin-4-ylidene)amino]aniline
CID 3308565
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060761
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
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 7529719) is N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is C[C@H]1CCC/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is CDPLGSNGHSKBNZ-SSICXYGWSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-13-3-2-4-14(11-13)18-19-16-6-5-15(12-17(16)21(22)23)27(24,25)20-7-9-26-10-8-20/h5-6,12-13,19H,2-4,7-11H2,1H3/b18-14-/t13-/m0/s1.
What are the key properties of N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 396.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 7529719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).