N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide

C28H32N4O2S3 — CID 89357625

IUPACN-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide
SMILESCC[C@@H](CC[C@@H](C)CNS(=O)(=O)c1cccc2cccnc12)Nc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C28H32N4O2S3/c1-3-21(31-28-32-27-22-10-4-5-11-23(22)35-17-15-24(27)36-28)14-13-19(2)18-30-37(33,34)25-12-6-8-20-9-7-16-29-26(20)25/h4-12,16,19,21,30H,3,13-15,17-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyJAGHZEVGMVDDED-CTNGQTDRSA-N
MW552.79 g/mol
LogP6.59
Rot. Bonds10

About N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide

N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide (PubChem CID 89357625) has the molecular formula C28H32N4O2S3 and a molecular weight of 552.79 g/mol. Its IUPAC name is N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide
PubChem CID89357625
Molecular FormulaC28H32N4O2S3
Molecular Weight552.79 g/mol
Exact Mass552.17
IUPAC NameN-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide
SMILESCC[C@@H](CC[C@@H](C)CNS(=O)(=O)c1cccc2cccnc12)Nc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C28H32N4O2S3/c1-3-21(31-28-32-27-22-10-4-5-11-23(22)35-17-15-24(27)36-28)14-13-19(2)18-30-37(33,34)25-12-6-8-20-9-7-16-29-26(20)25/h4-12,16,19,21,30H,3,13-15,17-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyJAGHZEVGMVDDED-CTNGQTDRSA-N
XLogP6.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-(2-methylpropyl)quinoline-8-sulfonamide
CID 19681190
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-(2-methoxy-2-phenylbutyl)quinoline-8-sulfonamide
CID 90599654
N-butylquinoline-8-sulfonamide
CID 2068304
N,N-di(butan-2-yl)quinoline-8-sulfonamide
CID 4185398
N-[2-(4-methylpiperidin-1-yl)ethyl]quinoline-8-sulfonamide
CID 5053869
(2S,3R)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)pentanamide
CID 93100762
N-cycloheptylquinoline-8-sulfonamide
CID 3244108
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
N-[4-(2-methylbutan-2-yl)cyclohexyl]quinoline-8-sulfonamide
CID 22772493
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]quinoline-8-sulfonamide
CID 95628798
N-[2,6-di(propan-2-yl)phenyl]quinoline-8-sulfonamide
CID 19683991

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide?
The IUPAC name of N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide (CID 89357625) is N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide is CC[C@@H](CC[C@@H](C)CNS(=O)(=O)c1cccc2cccnc12)Nc1nc2c(s1)CCSc1ccccc1-2.
What is the InChIKey of N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide?
The InChIKey is JAGHZEVGMVDDED-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H32N4O2S3/c1-3-21(31-28-32-27-22-10-4-5-11-23(22)35-17-15-24(27)36-28)14-13-19(2)18-30-37(33,34)25-12-6-8-20-9-7-16-29-26(20)25/h4-12,16,19,21,30H,3,13-15,17-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1.
What are the key properties of N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide?
N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide has a molecular weight of 552.79 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide is sourced from PubChem (CID 89357625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).