3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide

C16H17N3O4S2 — CID 133296877

IUPAC3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCC2(Sc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)15-9-12(8-13(10-15)19(20)21)18-11-16(6-7-16)24-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11H2,(H2,17,22,23)
InChIKeyWCJVWTHZNSEWRP-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.98
Rot. Bonds7

About 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide

3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide (PubChem CID 133296877) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
PubChem CID133296877
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCC2(Sc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)15-9-12(8-13(10-15)19(20)21)18-11-16(6-7-16)24-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11H2,(H2,17,22,23)
InChIKeyWCJVWTHZNSEWRP-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-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296883
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
CID 133296922
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 133291767
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
CID 133382873
2-(4-nitrophenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4593253
2-[(1-phenylsulfanylcyclopentyl)methylamino]-1,3-thiazole-5-sulfonamide
CID 133296770
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
CID 133496467
3-ethynyl-5-nitrobenzenesulfonamide
CID 139535214

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide (CID 133296877) is 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cc(NCC2(Sc3ccccc3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
The InChIKey is WCJVWTHZNSEWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-25(22,23)15-9-12(8-13(10-15)19(20)21)18-11-16(6-7-16)24-14-4-2-1-3-5-14/h1-5,8-10,18H,6-7,11H2,(H2,17,22,23).
What are the key properties of 3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide?
3-nitro-5-[(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-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133296877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).