N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide

C29H26N6O13S2 — CID 74223392

IUPACN-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H26N6O13S2/c1-48-25-12-8-22(9-13-25)31(50(46,47)29-15-11-24(33(38)39)19-27(29)35(42)43)17-5-16-30(20-21-6-3-2-4-7-21)49(44,45)28-14-10-23(32(36)37)18-26(28)34(40)41/h2-4,6-15,18-19H,5,16-17,20H2,1H3
InChIKeyHOPNGVGHNGHNDN-UHFFFAOYSA-N
MW730.69 g/mol
LogP4.80
Rot. Bonds16

About N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide

N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 74223392) has the molecular formula C29H26N6O13S2 and a molecular weight of 730.69 g/mol. Its IUPAC name is N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
PubChem CID74223392
Molecular FormulaC29H26N6O13S2
Molecular Weight730.69 g/mol
Exact Mass730.10
IUPAC NameN-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccc(N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H26N6O13S2/c1-48-25-12-8-22(9-13-25)31(50(46,47)29-15-11-24(33(38)39)19-27(29)35(42)43)17-5-16-30(20-21-6-3-2-4-7-21)49(44,45)28-14-10-23(32(36)37)18-26(28)34(40)41/h2-4,6-15,18-19H,5,16-17,20H2,1H3
InChIKeyHOPNGVGHNGHNDN-UHFFFAOYSA-N
XLogP4.80
TPSA256.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 113228650
N,N-dibenzyl-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43891746
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-benzyl-2,4-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 32681303
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide (CID 74223392) is N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide is COc1ccc(N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is HOPNGVGHNGHNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O13S2/c1-48-25-12-8-22(9-13-25)31(50(46,47)29-15-11-24(33(38)39)19-27(29)35(42)43)17-5-16-30(20-21-6-3-2-4-7-21)49(44,45)28-14-10-23(32(36)37)18-26(28)34(40)41/h2-4,6-15,18-19H,5,16-17,20H2,1H3.
What are the key properties of N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide?
N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 730.69 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 74223392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).