2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane

C23H36N4O2S3 — CID 91079115

IUPAC2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane
SMILESCC.CN(C)S(=O)(=O)NCC1CCC(CNc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C21H30N4O2S3.C2H6/c1-25(2)30(26,27)23-14-16-9-7-15(8-10-16)13-22-21-24-20-17-5-3-4-6-18(17)28-12-11-19(20)29-21;1-2/h3-6,15-16,23H,7-14H2,1-2H3,(H,22,24);1-2H3
InChIKeyMMWGZXNCQRCZRH-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.10
Rot. Bonds7

About 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane

2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane (PubChem CID 91079115) has the molecular formula C23H36N4O2S3 and a molecular weight of 496.77 g/mol. Its IUPAC name is 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane.

Molecular Properties

Compound Name2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane
PubChem CID91079115
Molecular FormulaC23H36N4O2S3
Molecular Weight496.77 g/mol
Exact Mass496.20
IUPAC Name2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane
SMILESCC.CN(C)S(=O)(=O)NCC1CCC(CNc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C21H30N4O2S3.C2H6/c1-25(2)30(26,27)23-14-16-9-7-15(8-10-16)13-22-21-24-20-17-5-3-4-6-18(17)28-12-11-19(20)29-21;1-2/h3-6,15-16,23H,7-14H2,1-2H3,(H,22,24);1-2H3
InChIKeyMMWGZXNCQRCZRH-UHFFFAOYSA-N
XLogP5.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide
CID 54132340
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 22253992
2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
CID 22253968
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
CID 20651582
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 89336414
azane;N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine;hydrochloride
CID 142037372
1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide
CID 154339536
N-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 20651603
N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide
CID 89357625
N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide;N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]thiophene-2-sulfonamide;methane
CID 158916408
N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine
CID 142023621

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane?
The IUPAC name of 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane (CID 91079115) is 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane.
What is the SMILES notation for 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane?
The canonical SMILES for 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane is CC.CN(C)S(=O)(=O)NCC1CCC(CNc2nc3c(s2)CCSc2ccccc2-3)CC1.
What is the InChIKey of 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane?
The InChIKey is MMWGZXNCQRCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S3.C2H6/c1-25(2)30(26,27)23-14-16-9-7-15(8-10-16)13-22-21-24-20-17-5-3-4-6-18(17)28-12-11-19(20)29-21;1-2/h3-6,15-16,23H,7-14H2,1-2H3,(H,22,24);1-2H3.
What are the key properties of 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane?
2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane has a molecular weight of 496.77 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane is sourced from PubChem (CID 91079115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).