N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide

C21H24BrClN6O3S — CID 67955971

IUPACN-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C21H24BrClN6O3S/c1-33(30,31)25-7-14-9-28(10-14)12-15-6-16(23)8-24-21(15)32-18-5-4-17-20(19(18)22)26-27-29(17)11-13-2-3-13/h4-6,8,13-14,25H,2-3,7,9-12H2,1H3
InChIKeyJPESUDZDALNXGZ-UHFFFAOYSA-N
MW555.89 g/mol
LogP3.43
Rot. Bonds9

About N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide

N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide (PubChem CID 67955971) has the molecular formula C21H24BrClN6O3S and a molecular weight of 555.89 g/mol. Its IUPAC name is N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide
PubChem CID67955971
Molecular FormulaC21H24BrClN6O3S
Molecular Weight555.89 g/mol
Exact Mass554.05
IUPAC NameN-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C21H24BrClN6O3S/c1-33(30,31)25-7-14-9-28(10-14)12-15-6-16(23)8-24-21(15)32-18-5-4-17-20(19(18)22)26-27-29(17)11-13-2-3-13/h4-6,8,13-14,25H,2-3,7,9-12H2,1H3
InChIKeyJPESUDZDALNXGZ-UHFFFAOYSA-N
XLogP3.43
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide (CID 67955971) is N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1.
What is the InChIKey of N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide?
The InChIKey is JPESUDZDALNXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN6O3S/c1-33(30,31)25-7-14-9-28(10-14)12-15-6-16(23)8-24-21(15)32-18-5-4-17-20(19(18)22)26-27-29(17)11-13-2-3-13/h4-6,8,13-14,25H,2-3,7,9-12H2,1H3.
What are the key properties of N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide?
N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 555.89 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67955971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).