4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide

C26H39Cl2N5O3S — CID 10940813

IUPAC4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIInChI=1S/C26H39Cl2N5O3S/c1-29(2)37(35,36)33-13-11-31(12-14-33)22-17-30(18-22)10-9-26(21-5-6-23(27)24(28)15-21)8-7-25(34)32(19-26)16-20-3-4-20/h5-6,15,20,22H,3-4,7-14,16-19H2,1-2H3/t26-/m1/s1
InChIKeyYSAFJLLWAYOWIJ-AREMUKBSSA-N
MW572.60 g/mol
LogP2.76
Rot. Bonds9

About 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide

4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 10940813) has the molecular formula C26H39Cl2N5O3S and a molecular weight of 572.60 g/mol. Its IUPAC name is 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID10940813
Molecular FormulaC26H39Cl2N5O3S
Molecular Weight572.60 g/mol
Exact Mass571.22
IUPAC Name4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIInChI=1S/C26H39Cl2N5O3S/c1-29(2)37(35,36)33-13-11-31(12-14-33)22-17-30(18-22)10-9-26(21-5-6-23(27)24(28)15-21)8-7-25(34)32(19-26)16-20-3-4-20/h5-6,15,20,22H,3-4,7-14,16-19H2,1-2H3/t26-/m1/s1
InChIKeyYSAFJLLWAYOWIJ-AREMUKBSSA-N
XLogP2.76
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide (CID 10940813) is 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1.
What is the InChIKey of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is YSAFJLLWAYOWIJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H39Cl2N5O3S/c1-29(2)37(35,36)33-13-11-31(12-14-33)22-17-30(18-22)10-9-26(21-5-6-23(27)24(28)15-21)8-7-25(34)32(19-26)16-20-3-4-20/h5-6,15,20,22H,3-4,7-14,16-19H2,1-2H3/t26-/m1/s1.
What are the key properties of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 572.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 10940813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).