N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

C12H17N3O5S — CID 62151398

IUPACN-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CCO)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-3-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3
InChIKeySSJAFIVJJZNRFQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.78
Rot. Bonds7

About N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 62151398) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID62151398
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CCO)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-3-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3
InChIKeySSJAFIVJJZNRFQ-UHFFFAOYSA-N
XLogP0.78
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.78
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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Related Compounds

N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 54995263
N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethoxybenzenesulfonamide
CID 43577523
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 82846046

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (CID 62151398) is N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(CCO)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is SSJAFIVJJZNRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-3-9/h4-5,8-9,13,16H,2-3,6-7H2,1H3.
What are the key properties of N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62151398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).