N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C33H34ClF3N6O4S — CID 162584356

IUPACN-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCCCN(C)CCCS(=O)(=O)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C33H34ClF3N6O4S/c1-3-4-15-43(2)16-6-17-48(46,47)27-12-9-24(10-13-27)42-32-38-20-26(21-39-32)41-31(45)28-19-25(11-14-29(28)34)40-30(44)22-7-5-8-23(18-22)33(35,36)37/h5,7-14,18-21H,3-4,6,15-17H2,1-2H3,(H,40,44)(H,41,45)(H,38,39,42)
InChIKeyDOHJCQGQDTXWNA-UHFFFAOYSA-N
MW703.19 g/mol
LogP7.29
Rot. Bonds14

About N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 162584356) has the molecular formula C33H34ClF3N6O4S and a molecular weight of 703.19 g/mol. Its IUPAC name is N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID162584356
Molecular FormulaC33H34ClF3N6O4S
Molecular Weight703.19 g/mol
Exact Mass702.20
IUPAC NameN-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCCCN(C)CCCS(=O)(=O)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C33H34ClF3N6O4S/c1-3-4-15-43(2)16-6-17-48(46,47)27-12-9-24(10-13-27)42-32-38-20-26(21-39-32)41-31(45)28-19-25(11-14-29(28)34)40-30(44)22-7-5-8-23(18-22)33(35,36)37/h5,7-14,18-21H,3-4,6,15-17H2,1-2H3,(H,40,44)(H,41,45)(H,38,39,42)
InChIKeyDOHJCQGQDTXWNA-UHFFFAOYSA-N
XLogP7.29
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 162584356) is N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CCCCN(C)CCCS(=O)(=O)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.
What is the InChIKey of N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is DOHJCQGQDTXWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N6O4S/c1-3-4-15-43(2)16-6-17-48(46,47)27-12-9-24(10-13-27)42-32-38-20-26(21-39-32)41-31(45)28-19-25(11-14-29(28)34)40-30(44)22-7-5-8-23(18-22)33(35,36)37/h5,7-14,18-21H,3-4,6,15-17H2,1-2H3,(H,40,44)(H,41,45)(H,38,39,42).
What are the key properties of N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 703.19 g/mol, XLogP of 7.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[butyl(methyl)amino]propylsulfonyl]anilino]pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 162584356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).