N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide

C21H29N7O4S — CID 43025699

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide
SMILESCC(C)N(CCNS(=O)(=O)c1ccc(NCc2nnc3ccccn23)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C21H29N7O4S/c1-15(2)26(16(3)4)12-10-23-33(31,32)17-8-9-18(19(13-17)28(29)30)22-14-21-25-24-20-7-5-6-11-27(20)21/h5-9,11,13,15-16,22-23H,10,12,14H2,1-4H3
InChIKeyTVWNHUWSYXHFHD-UHFFFAOYSA-N
MW475.58 g/mol
LogP2.65
Rot. Bonds11

About N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide

N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide (PubChem CID 43025699) has the molecular formula C21H29N7O4S and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide
PubChem CID43025699
Molecular FormulaC21H29N7O4S
Molecular Weight475.58 g/mol
Exact Mass475.20
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide
SMILESCC(C)N(CCNS(=O)(=O)c1ccc(NCc2nnc3ccccn23)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C21H29N7O4S/c1-15(2)26(16(3)4)12-10-23-33(31,32)17-8-9-18(19(13-17)28(29)30)22-14-21-25-24-20-7-5-6-11-27(20)21/h5-9,11,13,15-16,22-23H,10,12,14H2,1-4H3
InChIKeyTVWNHUWSYXHFHD-UHFFFAOYSA-N
XLogP2.65
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-[(4-methylphenyl)sulfonylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9021108
2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 78820851
4-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 60652284
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
4-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
CID 91947514
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021146
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
CID 46576670
3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylsulfamoyl]benzoic acid
CID 23474295

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide (CID 43025699) is N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide is CC(C)N(CCNS(=O)(=O)c1ccc(NCc2nnc3ccccn23)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide?
The InChIKey is TVWNHUWSYXHFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4S/c1-15(2)26(16(3)4)12-10-23-33(31,32)17-8-9-18(19(13-17)28(29)30)22-14-21-25-24-20-7-5-6-11-27(20)21/h5-9,11,13,15-16,22-23H,10,12,14H2,1-4H3.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide?
N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide has a molecular weight of 475.58 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 43025699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).