N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide

C21H29N5O4S — CID 46443841

IUPACN-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N5O4S/c1-24(2)13-11-23-31(29,30)19-8-9-20(21(14-19)26(27)28)22-15-17-10-12-25(16-17)18-6-4-3-5-7-18/h3-9,14,17,22-23H,10-13,15-16H2,1-2H3
InChIKeySPZBOPCCCBUTLO-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.37
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 46443841) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
PubChem CID46443841
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N5O4S/c1-24(2)13-11-23-31(29,30)19-8-9-20(21(14-19)26(27)28)22-15-17-10-12-25(16-17)18-6-4-3-5-7-18/h3-9,14,17,22-23H,10-13,15-16H2,1-2H3
InChIKeySPZBOPCCCBUTLO-UHFFFAOYSA-N
XLogP2.37
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
CID 46576670
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
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]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 9282816
2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 133442099
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984
N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
CID 55827432
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide (CID 46443841) is N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is SPZBOPCCCBUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-24(2)13-11-23-31(29,30)19-8-9-20(21(14-19)26(27)28)22-15-17-10-12-25(16-17)18-6-4-3-5-7-18/h3-9,14,17,22-23H,10-13,15-16H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 46443841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).