N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide

C12H17N3O4S — CID 62149900

IUPACN-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-7-10(15(16)17)5-6-12(11)20(18,19)14-8-9-3-4-9/h5-7,9,13-14H,2-4,8H2,1H3
InChIKeyGQKHHIAXWZLWOA-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.71
Rot. Bonds7

About N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide

N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide (PubChem CID 62149900) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
PubChem CID62149900
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-7-10(15(16)17)5-6-12(11)20(18,19)14-8-9-3-4-9/h5-7,9,13-14H,2-4,8H2,1H3
InChIKeyGQKHHIAXWZLWOA-UHFFFAOYSA-N
XLogP1.71
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
N-(cyclopropylmethyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43325324
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63706934
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide (CID 62149900) is N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The InChIKey is GQKHHIAXWZLWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-13-11-7-10(15(16)17)5-6-12(11)20(18,19)14-8-9-3-4-9/h5-7,9,13-14H,2-4,8H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62149900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).