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

C30H27Cl2FN4O3S — CID 67072819

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)NCc2cccnc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H27Cl2FN4O3S/c1-41(39,40)37(27-14-23(13-26(33)15-27)30(38)35-17-20-3-2-12-34-16-20)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h2-16,28-29H,17-19H2,1H3,(H,35,38)
InChIKeyRLECMXOQAAENIJ-UHFFFAOYSA-N
MW613.54 g/mol
LogP5.70
Rot. Bonds9

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 67072819) has the molecular formula C30H27Cl2FN4O3S and a molecular weight of 613.54 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID67072819
Molecular FormulaC30H27Cl2FN4O3S
Molecular Weight613.54 g/mol
Exact Mass612.12
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)NCc2cccnc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H27Cl2FN4O3S/c1-41(39,40)37(27-14-23(13-26(33)15-27)30(38)35-17-20-3-2-12-34-16-20)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h2-16,28-29H,17-19H2,1H3,(H,35,38)
InChIKeyRLECMXOQAAENIJ-UHFFFAOYSA-N
XLogP5.70
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[(2-chlorobenzyl)(methylsulfonyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1316483
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
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
N-[[1-benzylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide
CID 44591669

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 67072819) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)NCc2cccnc2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RLECMXOQAAENIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O3S/c1-41(39,40)37(27-14-23(13-26(33)15-27)30(38)35-17-20-3-2-12-34-16-20)28-18-36(19-28)29(21-4-8-24(31)9-5-21)22-6-10-25(32)11-7-22/h2-16,28-29H,17-19H2,1H3,(H,35,38).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 613.54 g/mol, XLogP of 5.70, 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 67072819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).