2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide

C13H21N3O4S — CID 62150589

IUPAC2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-4-8-15(9-5-2)21(19,20)13-10-11(16(17)18)6-7-12(13)14-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyCLPAXWLVGSIVDN-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.45
Rot. Bonds8

About 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide

2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide (PubChem CID 62150589) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
PubChem CID62150589
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-4-8-15(9-5-2)21(19,20)13-10-11(16(17)18)6-7-12(13)14-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyCLPAXWLVGSIVDN-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-(methylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62162479
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide (CID 62150589) is 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide?
The InChIKey is CLPAXWLVGSIVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-8-15(9-5-2)21(19,20)13-10-11(16(17)18)6-7-12(13)14-3/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide?
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 62150589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).