1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C17H18ClF3N4O3S — CID 3871920

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18ClF3N4O3S/c1-28-13-4-3-12(18)11-14(13)29(26,27)25-8-2-7-24(9-10-25)16-22-6-5-15(23-16)17(19,20)21/h3-6,11H,2,7-10H2,1H3
InChIKeyDQRDFMPERMHCTR-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.06
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 3871920) has the molecular formula C17H18ClF3N4O3S and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID3871920
Molecular FormulaC17H18ClF3N4O3S
Molecular Weight450.87 g/mol
Exact Mass450.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18ClF3N4O3S/c1-28-13-4-3-12(18)11-14(13)29(26,27)25-8-2-7-24(9-10-25)16-22-6-5-15(23-16)17(19,20)21/h3-6,11H,2,7-10H2,1H3
InChIKeyDQRDFMPERMHCTR-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 122267886
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 154580992
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36723855
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060951
6-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 46335129
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 46082158
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 121061024
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (CID 3871920) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is DQRDFMPERMHCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O3S/c1-28-13-4-3-12(18)11-14(13)29(26,27)25-8-2-7-24(9-10-25)16-22-6-5-15(23-16)17(19,20)21/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 450.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 3871920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).