N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide

C20H29N3O4S — CID 17420710

IUPACN-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C20H29N3O4S/c1-14-12-15(2)19(16(3)13-14)28(26,27)21-7-6-18(24)22-8-10-23(11-9-22)20(25)17-4-5-17/h12-13,17,21H,4-11H2,1-3H3
InChIKeyIOTBSSPWRHRJLI-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.36
Rot. Bonds6

About N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide

N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 17420710) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID17420710
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C20H29N3O4S/c1-14-12-15(2)19(16(3)13-14)28(26,27)21-7-6-18(24)22-8-10-23(11-9-22)20(25)17-4-5-17/h12-13,17,21H,4-11H2,1-3H3
InChIKeyIOTBSSPWRHRJLI-UHFFFAOYSA-N
XLogP1.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 119373971
2,4,6-trimethyl-N-[3-[4-(4-methylbenzoyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55955439
N-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 38175688
N-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 56512576
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 120817816
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119636207
N-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55516839
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 112991968
2,3,5,6-tetramethyl-N-[3-(4-methylsulfonylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 90586392
N-[[4-(4-benzylpiperidine-1-carbonyl)cyclohexyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 20968630
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide (CID 17420710) is N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C3CC3)CC2)c(C)c1.
What is the InChIKey of N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is IOTBSSPWRHRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-14-12-15(2)19(16(3)13-14)28(26,27)21-7-6-18(24)22-8-10-23(11-9-22)20(25)17-4-5-17/h12-13,17,21H,4-11H2,1-3H3.
What are the key properties of N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 17420710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).