4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine

C21H22N2O3S — CID 20969967

IUPAC4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOc2ccccc2C1
InChIInChI=1S/C21H22N2O3S/c24-27(25,23-11-12-26-21-8-4-1-5-15(21)14-23)16-9-10-20-18(13-16)17-6-2-3-7-19(17)22-20/h1,4-5,8-10,13,22H,2-3,6-7,11-12,14H2
InChIKeyHRDQMGXLKLGQRS-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.63
Rot. Bonds2

About 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 20969967) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID20969967
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOc2ccccc2C1
InChIInChI=1S/C21H22N2O3S/c24-27(25,23-11-12-26-21-8-4-1-5-15(21)14-23)16-9-10-20-18(13-16)17-6-2-3-7-19(17)22-20/h1,4-5,8-10,13,22H,2-3,6-7,11-12,14H2
InChIKeyHRDQMGXLKLGQRS-UHFFFAOYSA-N
XLogP3.63
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825398
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825399
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-phenylbenzene-1-sulfonamide
CID 24825401
N-{2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825406
4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfonamide
CID 10429739
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-methylbenzene-1-sulfonamide
CID 363314
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
4-[3-(4-(111C)methoxyphenyl)-1H-indol-2-yl]benzenesulfonamide
CID 168287185
5-methoxy-2,4-dimethyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 4397671
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine
CID 10157824

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 20969967) is 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOc2ccccc2C1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HRDQMGXLKLGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-27(25,23-11-12-26-21-8-4-1-5-15(21)14-23)16-9-10-20-18(13-16)17-6-2-3-7-19(17)22-20/h1,4-5,8-10,13,22H,2-3,6-7,11-12,14H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 382.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 20969967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).