N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

C19H26N2O4S2 — CID 20923258

IUPACN-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H26N2O4S2/c1-13(19(23)20-14-6-4-2-3-5-7-14)12-27(24,25)15-8-9-17-16(10-15)21-18(22)11-26-17/h8-10,13-14H,2-7,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyIJNDKXMYBKOZSV-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.98
Rot. Bonds5

About N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 20923258) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID20923258
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC NameN-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H26N2O4S2/c1-13(19(23)20-14-6-4-2-3-5-7-14)12-27(24,25)15-8-9-17-16(10-15)21-18(22)11-26-17/h8-10,13-14H,2-7,11-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyIJNDKXMYBKOZSV-UHFFFAOYSA-N
XLogP2.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089952
N-cyclohexyl-N-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276292
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
(2S)-N-(3-ethylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090138
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
CID 20927802
1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
CID 110776133
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122118

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 20923258) is N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is IJNDKXMYBKOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-13(19(23)20-14-6-4-2-3-5-7-14)12-27(24,25)15-8-9-17-16(10-15)21-18(22)11-26-17/h8-10,13-14H,2-7,11-12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 410.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-methyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20923258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).