N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide

C20H27N3O2S3 — CID 22254050

IUPACN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C20H27N3O2S3/c1-2-28(24,25)21-13-14-7-9-15(10-8-14)22-20-23-19-16-5-3-4-6-17(16)26-12-11-18(19)27-20/h3-6,14-15,21H,2,7-13H2,1H3,(H,22,23)
InChIKeyKXXRJPLVGJYKNI-UHFFFAOYSA-N
MW437.66 g/mol
LogP4.37
Rot. Bonds6

About N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide (PubChem CID 22254050) has the molecular formula C20H27N3O2S3 and a molecular weight of 437.66 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide
PubChem CID22254050
Molecular FormulaC20H27N3O2S3
Molecular Weight437.66 g/mol
Exact Mass437.13
IUPAC NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C20H27N3O2S3/c1-2-28(24,25)21-13-14-7-9-15(10-8-14)22-20-23-19-16-5-3-4-6-17(16)26-12-11-18(19)27-20/h3-6,14-15,21H,2,7-13H2,1H3,(H,22,23)
InChIKeyKXXRJPLVGJYKNI-UHFFFAOYSA-N
XLogP4.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide (CID 22254050) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1.
What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is KXXRJPLVGJYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S3/c1-2-28(24,25)21-13-14-7-9-15(10-8-14)22-20-23-19-16-5-3-4-6-17(16)26-12-11-18(19)27-20/h3-6,14-15,21H,2,7-13H2,1H3,(H,22,23).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide?
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 437.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 22254050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).