N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C18H26N4O5S — CID 9078080

IUPACN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC[C@H]1CCC[C@H](C)C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H26N4O5S/c1-13-4-3-5-14(2)18(13)20-19-16-7-6-15(22(23)24)12-17(16)28(25,26)21-8-10-27-11-9-21/h6-7,12-14,19H,3-5,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyCHMQEGFVVUNHFU-KBPBESRZSA-N
MW410.50 g/mol
LogP2.84
Rot. Bonds5

About N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 9078080) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID9078080
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC[C@H]1CCC[C@H](C)C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H26N4O5S/c1-13-4-3-5-14(2)18(13)20-19-16-7-6-15(22(23)24)12-17(16)28(25,26)21-8-10-27-11-9-21/h6-7,12-14,19H,3-5,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyCHMQEGFVVUNHFU-KBPBESRZSA-N
XLogP2.84
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.84
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-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-(2,3-dihydroinden-1-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3633570
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078098
2-morpholin-4-ylsulfonyl-4-nitro-N-(1-pyridin-4-ylethylideneamino)aniline
CID 4239689
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-1-pyridin-4-ylethylideneamino]aniline
CID 6045628
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 9078080) is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is C[C@H]1CCC[C@H](C)C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is CHMQEGFVVUNHFU-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-13-4-3-5-14(2)18(13)20-19-16-7-6-15(22(23)24)12-17(16)28(25,26)21-8-10-27-11-9-21/h6-7,12-14,19H,3-5,8-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 410.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 9078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).