4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide

C12H19N3O6S2 — CID 90410060

IUPAC4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCS(O)(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O6S2/c13-23(20,21)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-22(18,19)6-4-9/h1-2,7,9,14,18-19H,3-6,8H2,(H2,13,20,21)
InChIKeyQSIHSUCUJHRMLA-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.81
Rot. Bonds5

About 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide

4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 90410060) has the molecular formula C12H19N3O6S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID90410060
Molecular FormulaC12H19N3O6S2
Molecular Weight365.43 g/mol
Exact Mass365.07
IUPAC Name4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCS(O)(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O6S2/c13-23(20,21)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-22(18,19)6-4-9/h1-2,7,9,14,18-19H,3-6,8H2,(H2,13,20,21)
InChIKeyQSIHSUCUJHRMLA-UHFFFAOYSA-N
XLogP1.81
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.81
H-Bond Donors ≤ 54
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

3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide (CID 90410060) is 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CCS(O)(O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is QSIHSUCUJHRMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6S2/c13-23(20,21)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-22(18,19)6-4-9/h1-2,7,9,14,18-19H,3-6,8H2,(H2,13,20,21).
What are the key properties of 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide?
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90410060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).