[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

C15H17Cl2N5O3S — CID 135150830

IUPAC[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H17Cl2N5O3S/c1-9-7-21(26(24,25)13-4-11(16)3-12(17)5-13)8-10(2)22(9)15(23)14-6-18-20-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)/t9-,10+
InChIKeySEGRAJACKVAYSC-AOOOYVTPSA-N
MW418.31 g/mol
LogP2.04
Rot. Bonds3

About [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150830) has the molecular formula C15H17Cl2N5O3S and a molecular weight of 418.31 g/mol. Its IUPAC name is [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150830
Molecular FormulaC15H17Cl2N5O3S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC Name[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H17Cl2N5O3S/c1-9-7-21(26(24,25)13-4-11(16)3-12(17)5-13)8-10(2)22(9)15(23)14-6-18-20-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)/t9-,10+
InChIKeySEGRAJACKVAYSC-AOOOYVTPSA-N
XLogP2.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,6S,7R)-4-(3,5-dichlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
CID 135150585
[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150829
[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 142382086
(3R,4S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411225
(1R,2S,6R,7S)-4-(3,5-dichlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane
CID 146532275
5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210665
N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 135150869
1-(3,5-dichlorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585444
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448062
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372743

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 135150830) is [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is C[C@@H]1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)N1C(=O)c1cn[nH]n1.
What is the InChIKey of [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is SEGRAJACKVAYSC-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H17Cl2N5O3S/c1-9-7-21(26(24,25)13-4-11(16)3-12(17)5-13)8-10(2)22(9)15(23)14-6-18-20-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)/t9-,10+.
What are the key properties of [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 418.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).