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

C26H31N3O3S3 — CID 22254131

IUPACN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)
InChIKeyCRSQFPFAGXKMCD-UHFFFAOYSA-N
MW529.75 g/mol
LogP5.72
Rot. Bonds7

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

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 22254131) has the molecular formula C26H31N3O3S3 and a molecular weight of 529.75 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID22254131
Molecular FormulaC26H31N3O3S3
Molecular Weight529.75 g/mol
Exact Mass529.15
IUPAC NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIInChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)
InChIKeyCRSQFPFAGXKMCD-UHFFFAOYSA-N
XLogP5.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide (CID 22254131) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=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]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is CRSQFPFAGXKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 529.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 22254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).