4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline

C18H18N2O2S — CID 6918748

IUPAC4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCCC3)cc1
InChIInChI=1S/C18H18N2O2S/c19-13-9-11-14(12-10-13)23(21,22)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1,3,5,7,9-12H,2,4,6,8,19H2
InChIKeyBIFJJLCVMHISJA-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.34
Rot. Bonds2

About 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline

4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline (PubChem CID 6918748) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline
PubChem CID6918748
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCCC3)cc1
InChIInChI=1S/C18H18N2O2S/c19-13-9-11-14(12-10-13)23(21,22)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1,3,5,7,9-12H,2,4,6,8,19H2
InChIKeyBIFJJLCVMHISJA-UHFFFAOYSA-N
XLogP3.34
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline?
The IUPAC name of 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline (CID 6918748) is 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline.
What is the SMILES notation for 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline?
The canonical SMILES for 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCCC3)cc1.
What is the InChIKey of 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline?
The InChIKey is BIFJJLCVMHISJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c19-13-9-11-14(12-10-13)23(21,22)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1,3,5,7,9-12H,2,4,6,8,19H2.
What are the key properties of 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline?
4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline has a molecular weight of 326.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydrocarbazol-9-ylsulfonyl)aniline is sourced from PubChem (CID 6918748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).