N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide

C26H25N7O10S2 — CID 10394586

IUPACN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
SMILESCn1c(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIInChI=1S/C26H25N7O10S2/c1-28-22-23(29(14-16-2-3-16)26(35)30(24(22)34)15-17-4-5-17)27-25(28)33(44(40,41)20-10-6-18(7-11-20)31(36)37)45(42,43)21-12-8-19(9-13-21)32(38)39/h6-13,16-17H,2-5,14-15H2,1H3
InChIKeyRJTVLTFABXLORW-UHFFFAOYSA-N
MW659.66 g/mol
LogP2.12
Rot. Bonds11

About N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide

N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide (PubChem CID 10394586) has the molecular formula C26H25N7O10S2 and a molecular weight of 659.66 g/mol. Its IUPAC name is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
PubChem CID10394586
Molecular FormulaC26H25N7O10S2
Molecular Weight659.66 g/mol
Exact Mass659.11
IUPAC NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
SMILESCn1c(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIInChI=1S/C26H25N7O10S2/c1-28-22-23(29(14-16-2-3-16)26(35)30(24(22)34)15-17-4-5-17)27-25(28)33(44(40,41)20-10-6-18(7-11-20)31(36)37)45(42,43)21-12-8-19(9-13-21)32(38)39/h6-13,16-17H,2-5,14-15H2,1H3
InChIKeyRJTVLTFABXLORW-UHFFFAOYSA-N
XLogP2.12
TPSA219.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide (CID 10394586) is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide is Cn1c(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1.
What is the InChIKey of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The InChIKey is RJTVLTFABXLORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O10S2/c1-28-22-23(29(14-16-2-3-16)26(35)30(24(22)34)15-17-4-5-17)27-25(28)33(44(40,41)20-10-6-18(7-11-20)31(36)37)45(42,43)21-12-8-19(9-13-21)32(38)39/h6-13,16-17H,2-5,14-15H2,1H3.
What are the key properties of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide has a molecular weight of 659.66 g/mol, XLogP of 2.12, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 10394586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).