N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide

C20H27N5O3S — CID 2796030

IUPACN-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCCc1cnc(N2CCCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C20H27N5O3S/c1-3-5-17-14-21-19(22-15-17)24-10-4-11-25(13-12-24)20(26)23-29(27,28)18-8-6-16(2)7-9-18/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,26)
InChIKeyKWZYFFVIARWYKD-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.35
Rot. Bonds5

About N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide

N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 2796030) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID2796030
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCCc1cnc(N2CCCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C20H27N5O3S/c1-3-5-17-14-21-19(22-15-17)24-10-4-11-25(13-12-24)20(26)23-29(27,28)18-8-6-16(2)7-9-18/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,26)
InChIKeyKWZYFFVIARWYKD-UHFFFAOYSA-N
XLogP2.35
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide
CID 110811315
5-propyl-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 2811492
N-(4-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 17149179
2-piperidin-1-yl-5-propylpyrimidine
CID 123831355
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
CID 25269221
1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
CID 151995167
4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
4-benzoyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110364713
N-(4-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 110396656
(4-methoxyphenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2811138
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110422964
4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110395597

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide (CID 2796030) is N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide is CCCc1cnc(N2CCCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is KWZYFFVIARWYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-3-5-17-14-21-19(22-15-17)24-10-4-11-25(13-12-24)20(26)23-29(27,28)18-8-6-16(2)7-9-18/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2796030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).