2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide

C22H28N4O8S2 — CID 98287734

IUPAC2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide
SMILESCC1(C)C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C22H28N4O8S2/c1-21(2)12-16(24-36(33,34)20-11-7-5-9-18(20)26(29)30)13-22(3,14-21)15-23-35(31,32)19-10-6-4-8-17(19)25(27)28/h4-11,16,23-24H,12-15H2,1-3H3/t16-,22-/m0/s1
InChIKeyLWJUFVNILVPQPC-AOMKIAJQSA-N
MW540.62 g/mol
LogP3.34
Rot. Bonds9

About 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide

2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 98287734) has the molecular formula C22H28N4O8S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide
PubChem CID98287734
Molecular FormulaC22H28N4O8S2
Molecular Weight540.62 g/mol
Exact Mass540.13
IUPAC Name2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide
SMILESCC1(C)C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C22H28N4O8S2/c1-21(2)12-16(24-36(33,34)20-11-7-5-9-18(20)26(29)30)13-22(3,14-21)15-23-35(31,32)19-10-6-4-8-17(19)25(27)28/h4-11,16,23-24H,12-15H2,1-3H3/t16-,22-/m0/s1
InChIKeyLWJUFVNILVPQPC-AOMKIAJQSA-N
XLogP3.34
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[[(1S,5S)-5-[(4-ethylphenyl)sulfonylamino]-1,3,3-trimethylcyclohexyl]methyl]benzenesulfonamide
CID 26987511
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-methyl-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723870
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 99851529
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide (CID 98287734) is 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide is CC1(C)C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is LWJUFVNILVPQPC-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H28N4O8S2/c1-21(2)12-16(24-36(33,34)20-11-7-5-9-18(20)26(29)30)13-22(3,14-21)15-23-35(31,32)19-10-6-4-8-17(19)25(27)28/h4-11,16,23-24H,12-15H2,1-3H3/t16-,22-/m0/s1.
What are the key properties of 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide?
2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 540.62 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 98287734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).