N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide

C19H30N2O4S2 — CID 39776210

IUPACN-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCCCC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H30N2O4S2/c1-15-14-19(27(24,25)20-17-9-5-3-4-6-10-17)16(2)13-18(15)21-11-7-8-12-26(21,22)23/h13-14,17,20H,3-12H2,1-2H3
InChIKeyMKRULKGHAKZOSD-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.23
Rot. Bonds4

About N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide

N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide (PubChem CID 39776210) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
PubChem CID39776210
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC NameN-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCCCC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H30N2O4S2/c1-15-14-19(27(24,25)20-17-9-5-3-4-6-10-17)16(2)13-18(15)21-11-7-8-12-26(21,22)23/h13-14,17,20H,3-12H2,1-2H3
InChIKeyMKRULKGHAKZOSD-UHFFFAOYSA-N
XLogP3.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 39776373
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776332
N-cyclohexyl-5-(1,1-dioxothiazinan-2-yl)-2-ethoxybenzenesulfonamide
CID 39776404
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 39776143
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 39776073
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
N-cyclohexyl-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 6624226
N-cyclohexyl-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 47314932
2-[4-(2,3-dihydroindol-1-ylsulfonyl)-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776233
N-cyclopentyl-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550805

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide (CID 39776210) is N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCCCC2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is MKRULKGHAKZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S2/c1-15-14-19(27(24,25)20-17-9-5-3-4-6-10-17)16(2)13-18(15)21-11-7-8-12-26(21,22)23/h13-14,17,20H,3-12H2,1-2H3.
What are the key properties of N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide?
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 414.59 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 39776210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).