N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide

C17H24N6O4S2 — CID 24525841

IUPACN-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Sc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N6O4S2/c1-17(2,3)19-29(26,27)13-9-10-15(14(11-13)23(24)25)28-16-18-20-21-22(16)12-7-5-4-6-8-12/h9-12,19H,4-8H2,1-3H3
InChIKeyGRQQGZQCRYSZLD-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.31
Rot. Bonds6

About N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide

N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide (PubChem CID 24525841) has the molecular formula C17H24N6O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
PubChem CID24525841
Molecular FormulaC17H24N6O4S2
Molecular Weight440.55 g/mol
Exact Mass440.13
IUPAC NameN-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Sc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N6O4S2/c1-17(2,3)19-29(26,27)13-9-10-15(14(11-13)23(24)25)28-16-18-20-21-22(16)12-7-5-4-6-8-12/h9-12,19H,4-8H2,1-3H3
InChIKeyGRQQGZQCRYSZLD-UHFFFAOYSA-N
XLogP3.31
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide (CID 24525841) is N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(Sc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide?
The InChIKey is GRQQGZQCRYSZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S2/c1-17(2,3)19-29(26,27)13-9-10-15(14(11-13)23(24)25)28-16-18-20-21-22(16)12-7-5-4-6-8-12/h9-12,19H,4-8H2,1-3H3.
What are the key properties of N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide?
N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24525841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).