(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C20H22ClN5O3S — CID 58797259

IUPAC(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CNS(=O)(=O)c2ccccc2Cl)nc2ccccc12)C(N)=O
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)18(19(22)27)26-20-13-7-3-5-9-15(13)24-17(25-20)11-23-30(28,29)16-10-6-4-8-14(16)21/h3-10,12,18,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m0/s1
InChIKeyUSKBYUYPTIOJDF-SFHVURJKSA-N
MW447.95 g/mol
LogP2.68
Rot. Bonds8

About (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58797259) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58797259
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CNS(=O)(=O)c2ccccc2Cl)nc2ccccc12)C(N)=O
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)18(19(22)27)26-20-13-7-3-5-9-15(13)24-17(25-20)11-23-30(28,29)16-10-6-4-8-14(16)21/h3-10,12,18,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m0/s1
InChIKeyUSKBYUYPTIOJDF-SFHVURJKSA-N
XLogP2.68
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797180
(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
CID 58797193
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
CID 91263694
methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
CID 58808990
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797109
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 58797407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58797259) is (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CNS(=O)(=O)c2ccccc2Cl)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is USKBYUYPTIOJDF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12(2)18(19(22)27)26-20-13-7-3-5-9-15(13)24-17(25-20)11-23-30(28,29)16-10-6-4-8-14(16)21/h3-10,12,18,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 447.95 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58797259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).