N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide

C20H23N5O4S — CID 54138121

IUPACN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccnc2)c1)C(=O)N(C)C#N
InChIInChI=1S/C20H23N5O4S/c1-14(2)10-18(20(27)25(3)13-21)23-19(26)15-6-4-7-16(11-15)24-30(28,29)17-8-5-9-22-12-17/h4-9,11-12,14,18,24H,10H2,1-3H3,(H,23,26)
InChIKeyNZDQDYSLXTUSLH-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.97
Rot. Bonds8

About N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide (PubChem CID 54138121) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
PubChem CID54138121
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccnc2)c1)C(=O)N(C)C#N
InChIInChI=1S/C20H23N5O4S/c1-14(2)10-18(20(27)25(3)13-21)23-19(26)15-6-4-7-16(11-15)24-30(28,29)17-8-5-9-22-12-17/h4-9,11-12,14,18,24H,10H2,1-3H3,(H,23,26)
InChIKeyNZDQDYSLXTUSLH-UHFFFAOYSA-N
XLogP1.97
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[3-(4-methylpentanoyl)phenyl]pyridine-3-sulfonamide
CID 153033786
N-butyl-3-(pyridin-3-ylsulfonylamino)benzamide
CID 118572866
N-(2-methoxyethyl)-3-(pyridin-3-ylsulfonylamino)benzamide
CID 118572860
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
CID 87953602
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
N-[3-(pyridin-3-ylsulfonylamino)phenyl]acetamide
CID 110865862
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
3-(benzenesulfonamido)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86976169
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]pyridine-3-carboxamide
CID 110351611

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide (CID 54138121) is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide is CC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccnc2)c1)C(=O)N(C)C#N.
What is the InChIKey of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide?
The InChIKey is NZDQDYSLXTUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-14(2)10-18(20(27)25(3)13-21)23-19(26)15-6-4-7-16(11-15)24-30(28,29)17-8-5-9-22-12-17/h4-9,11-12,14,18,24H,10H2,1-3H3,(H,23,26).
What are the key properties of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide?
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide has a molecular weight of 429.50 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide is sourced from PubChem (CID 54138121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).