N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

C16H25NO2S2 — CID 75441516

IUPACN-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(C)(C)S(=O)(=O)CCNC1CSCCc2ccccc21
InChIInChI=1S/C16H25NO2S2/c1-16(2,3)21(18,19)11-9-17-15-12-20-10-8-13-6-4-5-7-14(13)15/h4-7,15,17H,8-12H2,1-3H3
InChIKeyYFMFSAJIXVZOOO-UHFFFAOYSA-N
MW327.52 g/mol
LogP2.82
Rot. Bonds4

About N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (PubChem CID 75441516) has the molecular formula C16H25NO2S2 and a molecular weight of 327.52 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
PubChem CID75441516
Molecular FormulaC16H25NO2S2
Molecular Weight327.52 g/mol
Exact Mass327.13
IUPAC NameN-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(C)(C)S(=O)(=O)CCNC1CSCCc2ccccc21
InChIInChI=1S/C16H25NO2S2/c1-16(2,3)21(18,19)11-9-17-15-12-20-10-8-13-6-4-5-7-14(13)15/h4-7,15,17H,8-12H2,1-3H3
InChIKeyYFMFSAJIXVZOOO-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (CID 75441516) is N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is CC(C)(C)S(=O)(=O)CCNC1CSCCc2ccccc21.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The InChIKey is YFMFSAJIXVZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S2/c1-16(2,3)21(18,19)11-9-17-15-12-20-10-8-13-6-4-5-7-14(13)15/h4-7,15,17H,8-12H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine has a molecular weight of 327.52 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is sourced from PubChem (CID 75441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).