3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide

C31H29Cl2FN4O3S — CID 67238629

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(23-4-3-13-35-17-23)36-31(39)24-14-27(34)16-28(15-24)38(42(2,40)41)29-18-37(19-29)30(21-5-9-25(32)10-6-21)22-7-11-26(33)12-8-22/h3-17,20,29-30H,18-19H2,1-2H3,(H,36,39)
InChIKeyYKFBVUQBFQXAMC-UHFFFAOYSA-N
MW627.57 g/mol
LogP6.26
Rot. Bonds9

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide (PubChem CID 67238629) has the molecular formula C31H29Cl2FN4O3S and a molecular weight of 627.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
PubChem CID67238629
Molecular FormulaC31H29Cl2FN4O3S
Molecular Weight627.57 g/mol
Exact Mass626.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(23-4-3-13-35-17-23)36-31(39)24-14-27(34)16-28(15-24)38(42(2,40)41)29-18-37(19-29)30(21-5-9-25(32)10-6-21)22-7-11-26(33)12-8-22/h3-17,20,29-30H,18-19H2,1-2H3,(H,36,39)
InChIKeyYKFBVUQBFQXAMC-UHFFFAOYSA-N
XLogP6.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390897
4-[(4-chlorobenzyl)(methylsulfonyl)amino]-N-3-pyridinylbenzamide
CID 1357871
3-chloro-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}benzamide
CID 3238825
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 129626142
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 129626143
4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 16298440
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridinylmethyl)benzamide
CID 1117137
3-chloro-N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]benzamide
CID 3236950
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-N-(2-pyridin-2-ylethyl)benzamide
CID 4845522
N-[1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]benzamide
CID 56665584
[4-[[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-phenylmethanone
CID 56669174
3-[4-[[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]benzamide
CID 56675882

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide (CID 67238629) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide is CC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
The InChIKey is YKFBVUQBFQXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3S/c1-20(23-4-3-13-35-17-23)36-31(39)24-14-27(34)16-28(15-24)38(42(2,40)41)29-18-37(19-29)30(21-5-9-25(32)10-6-21)22-7-11-26(33)12-8-22/h3-17,20,29-30H,18-19H2,1-2H3,(H,36,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide has a molecular weight of 627.57 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 67238629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).