(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide

C23H30ClN3O3S — CID 97095808

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)31(29,30)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyOZBNHGXPJFBWIR-ROUUACIJSA-N
MW464.03 g/mol
LogP4.19
Rot. Bonds7

About (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 97095808) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID97095808
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)31(29,30)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyOZBNHGXPJFBWIR-ROUUACIJSA-N
XLogP4.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095806
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 41168914
(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066635
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
N-benzhydryl-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903436
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
CID 8512767
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9493597
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824595
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 9265096

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 97095808) is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is OZBNHGXPJFBWIR-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)31(29,30)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide?
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 464.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 97095808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).