N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

C17H24N2O2S — CID 20927613

IUPACN-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)19-22(20,21)12-9-10-16-14(11-12)13-7-5-4-6-8-15(13)18-16/h9-11,18-19H,4-8H2,1-3H3
InChIKeyZZRVUHQWCXMMAK-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.51
Rot. Bonds2

About N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (PubChem CID 20927613) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
PubChem CID20927613
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)19-22(20,21)12-9-10-16-14(11-12)13-7-5-4-6-8-15(13)18-16/h9-11,18-19H,4-8H2,1-3H3
InChIKeyZZRVUHQWCXMMAK-UHFFFAOYSA-N
XLogP3.51
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The IUPAC name of N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (CID 20927613) is N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3.
What is the InChIKey of N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The InChIKey is ZZRVUHQWCXMMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17(2,3)19-22(20,21)12-9-10-16-14(11-12)13-7-5-4-6-8-15(13)18-16/h9-11,18-19H,4-8H2,1-3H3.
What are the key properties of N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide has a molecular weight of 320.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is sourced from PubChem (CID 20927613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).