N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride

C18H30ClN3O3S — CID 119413364

IUPACN-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC[C@@H](N)C2)c(C)c1C.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)25(23,24)20-8-6-17(22)21-9-7-16(19)10-21;/h16,20H,6-10,19H2,1-5H3;1H/t16-;/m1./s1
InChIKeyCLAHKQKKDHAPBO-PKLMIRHRSA-N
MW403.98 g/mol
LogP1.88
Rot. Bonds5

About N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride

N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride (PubChem CID 119413364) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
PubChem CID119413364
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC NameN-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC[C@@H](N)C2)c(C)c1C.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)25(23,24)20-8-6-17(22)21-9-7-16(19)10-21;/h16,20H,6-10,19H2,1-5H3;1H/t16-;/m1./s1
InChIKeyCLAHKQKKDHAPBO-PKLMIRHRSA-N
XLogP1.88
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 119381659
2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119542277
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 119373971
2,3,4,5,6-pentamethyl-N-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 51293304
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 119412199
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 119412609
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120805059
2,3,5,6-tetramethyl-N-[3-(4-methylsulfonylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 90586392
2,3,4,5,6-pentamethyl-N-[3-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55440149
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 120817816
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride (CID 119413364) is N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC[C@@H](N)C2)c(C)c1C.Cl.
What is the InChIKey of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride?
The InChIKey is CLAHKQKKDHAPBO-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)25(23,24)20-8-6-17(22)21-9-7-16(19)10-21;/h16,20H,6-10,19H2,1-5H3;1H/t16-;/m1./s1.
What are the key properties of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride?
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119413364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).