N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide

C12H20N4O4S — CID 4841397

IUPACN-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-4-13-11-6-5-10(9-12(11)16(17)18)21(19,20)14-7-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyRROQODCMZSASRX-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide (PubChem CID 4841397) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
PubChem CID4841397
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-4-13-11-6-5-10(9-12(11)16(17)18)21(19,20)14-7-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3
InChIKeyRROQODCMZSASRX-UHFFFAOYSA-N
XLogP0.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide (CID 4841397) is N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide?
The InChIKey is RROQODCMZSASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-13-11-6-5-10(9-12(11)16(17)18)21(19,20)14-7-8-15(2)3/h5-6,9,13-14H,4,7-8H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4841397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).