(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

C23H32N3O3S+ — CID 8743302

IUPAC(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-4-18(2)21-12-8-9-13-22(21)24-23(27)19(3)25-14-16-26(17-15-25)30(28,29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,24,27)/p+1/t18-,19+/m0/s1
InChIKeyJOHQNMQKHCLUKZ-RBUKOAKNSA-O
MW430.59 g/mol
LogP2.12
Rot. Bonds7

About (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (PubChem CID 8743302) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
PubChem CID8743302
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-4-18(2)21-12-8-9-13-22(21)24-23(27)19(3)25-14-16-26(17-15-25)30(28,29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,24,27)/p+1/t18-,19+/m0/s1
InChIKeyJOHQNMQKHCLUKZ-RBUKOAKNSA-O
XLogP2.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 9223233
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095806
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095808
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 41168914
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (CID 8743302) is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The InChIKey is JOHQNMQKHCLUKZ-RBUKOAKNSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-4-18(2)21-12-8-9-13-22(21)24-23(27)19(3)25-14-16-26(17-15-25)30(28,29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,24,27)/p+1/t18-,19+/m0/s1.
What are the key properties of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide has a molecular weight of 430.59 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 8743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).