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

C21H25N5O4S — CID 58797180

IUPAC(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5O4S/c1-13(2)19(20(22)27)26-21-16-6-4-5-7-17(16)24-18(25-21)12-23-31(28,29)15-10-8-14(30-3)9-11-15/h4-11,13,19,23H,12H2,1-3H3,(H2,22,27)(H,24,25,26)/t19-/m0/s1
InChIKeyASWDJFIKFPEWBX-IBGZPJMESA-N
MW443.53 g/mol
LogP2.04
Rot. Bonds9

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

(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58797180) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58797180
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C21H25N5O4S/c1-13(2)19(20(22)27)26-21-16-6-4-5-7-17(16)24-18(25-21)12-23-31(28,29)15-10-8-14(30-3)9-11-15/h4-11,13,19,23H,12H2,1-3H3,(H2,22,27)(H,24,25,26)/t19-/m0/s1
InChIKeyASWDJFIKFPEWBX-IBGZPJMESA-N
XLogP2.04
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
CID 58797193
(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797259
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
CID 91263694
(2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 71221592
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852
methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797460
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58797180) is (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is COc1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1.
What is the InChIKey of (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is ASWDJFIKFPEWBX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13(2)19(20(22)27)26-21-16-6-4-5-7-17(16)24-18(25-21)12-23-31(28,29)15-10-8-14(30-3)9-11-15/h4-11,13,19,23H,12H2,1-3H3,(H2,22,27)(H,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 443.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58797180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).