azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride

C29H45ClN6O14S3 — CID 161085567

IUPACazane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCC.CC.CC.COC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C.Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Cl.Cc1c([N+](=O)[O-])cccc1S(N)(=O)=O.N
InChIInChI=1S/C9H10N2O6S.C7H6ClNO4S.C7H8N2O4S.3C2H6.H3N/c1-6-7(11(13)14)4-3-5-8(6)18(15,16)10-9(12)17-2;2*1-5-6(9(10)11)3-2-4-7(5)14(8,12)13;3*1-2;/h3-5H,1-2H3,(H,10,12);2-4H,1H3;2-4H,1H3,(H2,8,12,13);3*1-2H3;1H3
InChIKeyZJSRJIVAHGWKKU-UHFFFAOYSA-N
MW833.36 g/mol
LogP6.57
Rot. Bonds7

About azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride

azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 161085567) has the molecular formula C29H45ClN6O14S3 and a molecular weight of 833.36 g/mol. Its IUPAC name is azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Nameazane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID161085567
Molecular FormulaC29H45ClN6O14S3
Molecular Weight833.36 g/mol
Exact Mass832.18
IUPAC Nameazane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCC.CC.CC.COC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C.Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Cl.Cc1c([N+](=O)[O-])cccc1S(N)(=O)=O.N
InChIInChI=1S/C9H10N2O6S.C7H6ClNO4S.C7H8N2O4S.3C2H6.H3N/c1-6-7(11(13)14)4-3-5-8(6)18(15,16)10-9(12)17-2;2*1-5-6(9(10)11)3-2-4-7(5)14(8,12)13;3*1-2;/h3-5H,1-2H3,(H,10,12);2-4H,1H3;2-4H,1H3,(H2,8,12,13);3*1-2H3;1H3
InChIKeyZJSRJIVAHGWKKU-UHFFFAOYSA-N
XLogP6.57
TPSA331.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.36
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771

Frequently Asked Questions

What is the IUPAC name of azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride (CID 161085567) is azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride is CC.CC.CC.COC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C.Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Cl.Cc1c([N+](=O)[O-])cccc1S(N)(=O)=O.N.
What is the InChIKey of azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is ZJSRJIVAHGWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S.C7H6ClNO4S.C7H8N2O4S.3C2H6.H3N/c1-6-7(11(13)14)4-3-5-8(6)18(15,16)10-9(12)17-2;2*1-5-6(9(10)11)3-2-4-7(5)14(8,12)13;3*1-2;/h3-5H,1-2H3,(H,10,12);2-4H,1H3;2-4H,1H3,(H2,8,12,13);3*1-2H3;1H3.
What are the key properties of azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride?
azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 833.36 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;methyl N-(2-methyl-3-nitrophenyl)sulfonylcarbamate;2-methyl-3-nitrobenzenesulfonamide;2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 161085567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).