4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide

C17H17N3O4S — CID 133387471

IUPAC4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2C3CCc4ccccc4C32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c18-25(23,24)11-6-8-14(15(9-11)20(21)22)19-17-13-7-5-10-3-1-2-4-12(10)16(13)17/h1-4,6,8-9,13,16-17,19H,5,7H2,(H2,18,23,24)
InChIKeyDUEZNGSYWXIFDC-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.38
Rot. Bonds4

About 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide

4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide (PubChem CID 133387471) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide
PubChem CID133387471
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2C3CCc4ccccc4C32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c18-25(23,24)11-6-8-14(15(9-11)20(21)22)19-17-13-7-5-10-3-1-2-4-12(10)16(13)17/h1-4,6,8-9,13,16-17,19H,5,7H2,(H2,18,23,24)
InChIKeyDUEZNGSYWXIFDC-UHFFFAOYSA-N
XLogP2.38
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide (CID 133387471) is 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NC2C3CCc4ccccc4C32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide?
The InChIKey is DUEZNGSYWXIFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c18-25(23,24)11-6-8-14(15(9-11)20(21)22)19-17-13-7-5-10-3-1-2-4-12(10)16(13)17/h1-4,6,8-9,13,16-17,19H,5,7H2,(H2,18,23,24).
What are the key properties of 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide?
4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133387471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).