1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide

C22H27ClN4O4S — CID 71220364

IUPAC1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide
SMILESCO[C@@H](O)[C@@H](Nc1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H27ClN4O4S/c1-14(2)20(22(28)31-3)27-21-17-6-4-5-7-18(17)25-19(26-21)12-24-32(29,30)13-15-8-10-16(23)11-9-15/h4-11,14,20,22,24,28H,12-13H2,1-3H3,(H,25,26,27)/t20-,22+/m0/s1
InChIKeyBQBZOESCRPTFOV-RBBKRZOGSA-N
MW479.00 g/mol
LogP3.30
Rot. Bonds10

About 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide

1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide (PubChem CID 71220364) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide
PubChem CID71220364
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide
SMILESCO[C@@H](O)[C@@H](Nc1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H27ClN4O4S/c1-14(2)20(22(28)31-3)27-21-17-6-4-5-7-18(17)25-19(26-21)12-24-32(29,30)13-15-8-10-16(23)11-9-15/h4-11,14,20,22,24,28H,12-13H2,1-3H3,(H,25,26,27)/t20-,22+/m0/s1
InChIKeyBQBZOESCRPTFOV-RBBKRZOGSA-N
XLogP3.30
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]methanesulfonamide
CID 110352103
(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797180
(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797259
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]propanoic acid
CID 21003994
(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol
CID 97197584
methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 71220649
1-(4-chlorophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133229252
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809730
2-(chloromethyl)-N-propan-2-ylquinazolin-4-amine
CID 68909958
(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
CID 58797193
N-[[7-chloro-4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]methyl]propane-2-sulfonamide
CID 26335244

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide (CID 71220364) is 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide is CO[C@@H](O)[C@@H](Nc1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc12)C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide?
The InChIKey is BQBZOESCRPTFOV-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-14(2)20(22(28)31-3)27-21-17-6-4-5-7-18(17)25-19(26-21)12-24-32(29,30)13-15-8-10-16(23)11-9-15/h4-11,14,20,22,24,28H,12-13H2,1-3H3,(H,25,26,27)/t20-,22+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide has a molecular weight of 479.00 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[4-[[(1R,2S)-1-hydroxy-1-methoxy-3-methylbutan-2-yl]amino]quinazolin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 71220364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).