4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

C18H21N3O4S — CID 4800055

IUPAC4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-12(2)20-26(24,25)16-8-9-17(18(11-16)21(22)23)19-15-7-6-13-4-3-5-14(13)10-15/h6-12,19-20H,3-5H2,1-2H3
InChIKeyLNAQZCYWSFRFIF-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.51
Rot. Bonds6

About 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 4800055) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID4800055
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-12(2)20-26(24,25)16-8-9-17(18(11-16)21(22)23)19-15-7-6-13-4-3-5-14(13)10-15/h6-12,19-20H,3-5H2,1-2H3
InChIKeyLNAQZCYWSFRFIF-UHFFFAOYSA-N
XLogP3.51
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.51
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-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 4800055) is 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LNAQZCYWSFRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12(2)20-26(24,25)16-8-9-17(18(11-16)21(22)23)19-15-7-6-13-4-3-5-14(13)10-15/h6-12,19-20H,3-5H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 4800055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).