N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide

C27H27N9O15S3 — CID 101227903

IUPACN-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N9O15S3/c37-25-31(16-13-28-52(46,47)22-7-1-19(2-8-22)34(40)41)26(38)33(18-15-30-54(50,51)24-11-5-21(6-12-24)36(44)45)27(39)32(25)17-14-29-53(48,49)23-9-3-20(4-10-23)35(42)43/h1-12,28-30H,13-18H2
InChIKeyBYHIFFCFKDFZEH-UHFFFAOYSA-N
MW813.76 g/mol
LogP-1.17
Rot. Bonds18

About N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide

N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 101227903) has the molecular formula C27H27N9O15S3 and a molecular weight of 813.76 g/mol. Its IUPAC name is N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
PubChem CID101227903
Molecular FormulaC27H27N9O15S3
Molecular Weight813.76 g/mol
Exact Mass813.08
IUPAC NameN-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESO=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N9O15S3/c37-25-31(16-13-28-52(46,47)22-7-1-19(2-8-22)34(40)41)26(38)33(18-15-30-54(50,51)24-11-5-21(6-12-24)36(44)45)27(39)32(25)17-14-29-53(48,49)23-9-3-20(4-10-23)35(42)43/h1-12,28-30H,13-18H2
InChIKeyBYHIFFCFKDFZEH-UHFFFAOYSA-N
XLogP-1.17
TPSA333.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.76
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
4-nitro-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 90588155
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 90542733
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide (CID 101227903) is N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide is O=c1n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is BYHIFFCFKDFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O15S3/c37-25-31(16-13-28-52(46,47)22-7-1-19(2-8-22)34(40)41)26(38)33(18-15-30-54(50,51)24-11-5-21(6-12-24)36(44)45)27(39)32(25)17-14-29-53(48,49)23-9-3-20(4-10-23)35(42)43/h1-12,28-30H,13-18H2.
What are the key properties of N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 813.76 g/mol, XLogP of -1.17, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101227903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).