2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane

C23H37ClN4O3S — CID 167587543

IUPAC2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
SMILESCC(C)[C@](C)(O)C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1.S
InChIInChI=1S/C23H35ClN4O3.H2S/c1-15(2)23(3,31)22(30)27-10-8-18(9-11-27)28-13-17(14-28)25-16-6-7-19(20(24)12-16)21(29)26(4)5;/h6-7,12,15,17-18,25,31H,8-11,13-14H2,1-5H3;1H2/t23-;/m0./s1
InChIKeyHZNMCFZJGYSUPC-BQAIUKQQSA-N
MW485.09 g/mol
LogP2.65
Rot. Bonds6

About 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane

2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane (PubChem CID 167587543) has the molecular formula C23H37ClN4O3S and a molecular weight of 485.09 g/mol. Its IUPAC name is 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane.

Molecular Properties

Compound Name2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
PubChem CID167587543
Molecular FormulaC23H37ClN4O3S
Molecular Weight485.09 g/mol
Exact Mass484.23
IUPAC Name2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
SMILESCC(C)[C@](C)(O)C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1.S
InChIInChI=1S/C23H35ClN4O3.H2S/c1-15(2)23(3,31)22(30)27-10-8-18(9-11-27)28-13-17(14-28)25-16-6-7-19(20(24)12-16)21(29)26(4)5;/h6-7,12,15,17-18,25,31H,8-11,13-14H2,1-5H3;1H2/t23-;/m0./s1
InChIKeyHZNMCFZJGYSUPC-BQAIUKQQSA-N
XLogP2.65
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[(3S)-1-[1-(2-hydroxy-2,3-dimethylbutanoyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167549746
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
2-chloro-N,N-dimethyl-4-[[1-[1-[1-(trifluoromethyl)cyclopentanecarbonyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030737
2-chloro-N,N-dimethyl-4-[(1-piperidin-4-ylazetidin-3-yl)amino]benzamide;hydrochloride
CID 166030777
2-chloro-4-[[1-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 166085122
4-[[1-(azetidin-3-yl)azetidin-3-yl]amino]-2-chloro-N,N-dimethylbenzamide
CID 166030872
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167595369
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
CID 167549708
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide
CID 167618341
1-[4-[3-[3-chloro-4-(3-methylazetidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167695461
2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane?
The IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane (CID 167587543) is 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane.
What is the SMILES notation for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane?
The canonical SMILES for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane is CC(C)[C@](C)(O)C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N(C)C)c(Cl)c3)C2)CC1.S.
What is the InChIKey of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane?
The InChIKey is HZNMCFZJGYSUPC-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H35ClN4O3.H2S/c1-15(2)23(3,31)22(30)27-10-8-18(9-11-27)28-13-17(14-28)25-16-6-7-19(20(24)12-16)21(29)26(4)5;/h6-7,12,15,17-18,25,31H,8-11,13-14H2,1-5H3;1H2/t23-;/m0./s1.
What are the key properties of 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane?
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane has a molecular weight of 485.09 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane is sourced from PubChem (CID 167587543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).