3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide

C12H17N3O4S2 — CID 67227080

IUPAC3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S2/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKeyONDRKOVZSOVEMG-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.80
Rot. Bonds5

About 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide

3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide (PubChem CID 67227080) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
PubChem CID67227080
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S2/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKeyONDRKOVZSOVEMG-UHFFFAOYSA-N
XLogP1.80
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.80
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

4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
2-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 122153984
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
2-(thian-4-ylmethylamino)benzenesulfonamide
CID 113487772

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide (CID 67227080) is 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CCSCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide?
The InChIKey is ONDRKOVZSOVEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19).
What are the key properties of 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide?
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 67227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).