4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride

C19H32ClN3O3S — CID 119492656

IUPAC4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C19H31N3O3S.ClH/c1-19(2,3)15-7-9-17(10-8-15)26(24,25)21-12-11-18(23)22-13-5-6-16(14-22)20-4;/h7-10,16,20-21H,5-6,11-14H2,1-4H3;1H
InChIKeySJMNIGVMPYKLJA-UHFFFAOYSA-N
MW418.00 g/mol
LogP2.28
Rot. Bonds6

About 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride

4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride (PubChem CID 119492656) has the molecular formula C19H32ClN3O3S and a molecular weight of 418.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
PubChem CID119492656
Molecular FormulaC19H32ClN3O3S
Molecular Weight418.00 g/mol
Exact Mass417.19
IUPAC Name4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
SMILESCNC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C19H31N3O3S.ClH/c1-19(2,3)15-7-9-17(10-8-15)26(24,25)21-12-11-18(23)22-13-5-6-16(14-22)20-4;/h7-10,16,20-21H,5-6,11-14H2,1-4H3;1H
InChIKeySJMNIGVMPYKLJA-UHFFFAOYSA-N
XLogP2.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.00
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55518467
4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 124892637
4-tert-butyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995708
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
4-tert-butyl-N-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 55588604
N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 99815559
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
1-[3-(methylamino)piperidin-1-yl]-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 119489264
4-tert-butyl-N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121155111

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride (CID 119492656) is 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride is CNC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.Cl.
What is the InChIKey of 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
The InChIKey is SJMNIGVMPYKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.ClH/c1-19(2,3)15-7-9-17(10-8-15)26(24,25)21-12-11-18(23)22-13-5-6-16(14-22)20-4;/h7-10,16,20-21H,5-6,11-14H2,1-4H3;1H.
What are the key properties of 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride?
4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride has a molecular weight of 418.00 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119492656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).