tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate

C24H40N4O6S2 — CID 164573192

IUPACtert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCCC[C@H]2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H40N4O6S2/c1-24(2,3)34-23(29)28-17-15-27(16-18-28)22-10-8-6-7-9-21(22)25-35(30,31)19-11-13-20(14-12-19)36(32,33)26(4)5/h11-14,21-22,25H,6-10,15-18H2,1-5H3/t21-,22+/m0/s1
InChIKeyUAGBFBFJKNQJIE-FCHUYYIVSA-N
MW544.74 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate

tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate (PubChem CID 164573192) has the molecular formula C24H40N4O6S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate
PubChem CID164573192
Molecular FormulaC24H40N4O6S2
Molecular Weight544.74 g/mol
Exact Mass544.24
IUPAC Nametert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCCC[C@H]2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H40N4O6S2/c1-24(2,3)34-23(29)28-17-15-27(16-18-28)22-10-8-6-7-9-21(22)25-35(30,31)19-11-13-20(14-12-19)36(32,33)26(4)5/h11-14,21-22,25H,6-10,15-18H2,1-5H3/t21-,22+/m0/s1
InChIKeyUAGBFBFJKNQJIE-FCHUYYIVSA-N
XLogP2.47
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573209
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
N-[(1R)-2-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-4-methylbenzenesulfonamide
CID 155770202
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300931
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate (CID 164573192) is tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCCCC[C@H]2N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate?
The InChIKey is UAGBFBFJKNQJIE-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H40N4O6S2/c1-24(2,3)34-23(29)28-17-15-27(16-18-28)22-10-8-6-7-9-21(22)25-35(30,31)19-11-13-20(14-12-19)36(32,33)26(4)5/h11-14,21-22,25H,6-10,15-18H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate?
tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate has a molecular weight of 544.74 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate is sourced from PubChem (CID 164573192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).