(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide

C23H31N3O3S — CID 8899881

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19(13-14-21-9-5-3-6-10-21)24-23(27)20(2)25-15-17-26(18-16-25)30(28,29)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyADORENBWWCNFAZ-UXHICEINSA-N
MW429.59 g/mol
LogP2.52
Rot. Bonds8

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

(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 8899881) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID8899881
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19(13-14-21-9-5-3-6-10-21)24-23(27)20(2)25-15-17-26(18-16-25)30(28,29)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyADORENBWWCNFAZ-UXHICEINSA-N
XLogP2.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 74628799
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 27534090
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824595
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 46801157
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
N-benzhydryl-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 8899881) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is ADORENBWWCNFAZ-UXHICEINSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(13-14-21-9-5-3-6-10-21)24-23(27)20(2)25-15-17-26(18-16-25)30(28,29)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 8899881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).