N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide

C20H28ClN5O3S — CID 95095061

IUPACN-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-5-15(3)22-19(27)17-13-24(4)23-20(17)30(28,29)26-10-8-25(9-11-26)18-12-16(21)7-6-14(18)2/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeyWPDUUDAUMDWXMC-HNNXBMFYSA-N
MW454.00 g/mol
LogP2.42
Rot. Bonds6

About N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide

N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide (PubChem CID 95095061) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
PubChem CID95095061
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC NameN-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-5-15(3)22-19(27)17-13-24(4)23-20(17)30(28,29)26-10-8-25(9-11-26)18-12-16(21)7-6-14(18)2/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeyWPDUUDAUMDWXMC-HNNXBMFYSA-N
XLogP2.42
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 53142843
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
CID 53336787
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,N-diethyl-1-methylpyrazole-4-carboxamide
CID 53336650
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53336565
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
CID 53336781
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 53142817
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142821
N-[(4-chlorophenyl)methyl]-1-methyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 53142858
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrazole-4-carboxamide
CID 53336652

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide (CID 95095061) is N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide is CC[C@H](C)NC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide?
The InChIKey is WPDUUDAUMDWXMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-5-15(3)22-19(27)17-13-24(4)23-20(17)30(28,29)26-10-8-25(9-11-26)18-12-16(21)7-6-14(18)2/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide?
N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide has a molecular weight of 454.00 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 95095061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).