N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide

C15H24N2O2S2 — CID 75427836

IUPACN-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNC1CSCCc2ccccc21
InChIInChI=1S/C15H24N2O2S2/c1-2-21(18,19)17-10-5-9-16-15-12-20-11-8-13-6-3-4-7-14(13)15/h3-4,6-7,15-17H,2,5,8-12H2,1H3
InChIKeyGZWRLFFVBNQPHJ-UHFFFAOYSA-N
MW328.50 g/mol
LogP1.94
Rot. Bonds7

About N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide

N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide (PubChem CID 75427836) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide
PubChem CID75427836
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC NameN-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNC1CSCCc2ccccc21
InChIInChI=1S/C15H24N2O2S2/c1-2-21(18,19)17-10-5-9-16-15-12-20-11-8-13-6-3-4-7-14(13)15/h3-4,6-7,15-17H,2,5,8-12H2,1H3
InChIKeyGZWRLFFVBNQPHJ-UHFFFAOYSA-N
XLogP1.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide (CID 75427836) is N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCNC1CSCCc2ccccc21.
What is the InChIKey of N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide?
The InChIKey is GZWRLFFVBNQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-2-21(18,19)17-10-5-9-16-15-12-20-11-8-13-6-3-4-7-14(13)15/h3-4,6-7,15-17H,2,5,8-12H2,1H3.
What are the key properties of N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide?
N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide has a molecular weight of 328.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 75427836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).