3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide

C16H17N3O4S2 — CID 133296883

IUPAC3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-6-7-14(15(10-13)19(20)21)18-11-16(8-9-16)24-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H2,17,22,23)
InChIKeyOLUAVFHMOCBLPW-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.98
Rot. Bonds7

About 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide

3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide (PubChem CID 133296883) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
PubChem CID133296883
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-6-7-14(15(10-13)19(20)21)18-11-16(8-9-16)24-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H2,17,22,23)
InChIKeyOLUAVFHMOCBLPW-UHFFFAOYSA-N
XLogP2.98
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.98
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

3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
CID 22730080
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-[[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 151733581
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
CID 133296922
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide (CID 133296883) is 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2(Sc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The InChIKey is OLUAVFHMOCBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-25(22,23)13-6-7-14(15(10-13)19(20)21)18-11-16(8-9-16)24-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H2,17,22,23).
What are the key properties of 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133296883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).