3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide

C27H35BrN4O6S — CID 135884499

IUPAC3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C[C@@H]2CCCN2CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C27H35BrN4O6S/c1-6-13-38-20-11-10-18(39(34,35)31(3)16-17-9-8-12-32(17)7-2)14-19(20)26-29-25-23(27(33)30-26)21(36-4)15-22(37-5)24(25)28/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,29,30,33)/t17-/m0/s1
InChIKeyAUZHAUAAEVLTTQ-KRWDZBQOSA-N
MW623.57 g/mol
LogP4.26
Rot. Bonds11

About 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide

3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide (PubChem CID 135884499) has the molecular formula C27H35BrN4O6S and a molecular weight of 623.57 g/mol. Its IUPAC name is 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
PubChem CID135884499
Molecular FormulaC27H35BrN4O6S
Molecular Weight623.57 g/mol
Exact Mass622.15
IUPAC Name3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C[C@@H]2CCCN2CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C27H35BrN4O6S/c1-6-13-38-20-11-10-18(39(34,35)31(3)16-17-9-8-12-32(17)7-2)14-19(20)26-29-25-23(27(33)30-26)21(36-4)15-22(37-5)24(25)28/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,29,30,33)/t17-/m0/s1
InChIKeyAUZHAUAAEVLTTQ-KRWDZBQOSA-N
XLogP4.26
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 135884491
N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135884498
3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871
5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 142170299
3-amino-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79303674
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-3-(5-methyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 171911932
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
CID 135528558
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylic acid
CID 135770608
3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135837636
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide (CID 135884499) is 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(C)C[C@@H]2CCCN2CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide?
The InChIKey is AUZHAUAAEVLTTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H35BrN4O6S/c1-6-13-38-20-11-10-18(39(34,35)31(3)16-17-9-8-12-32(17)7-2)14-19(20)26-29-25-23(27(33)30-26)21(36-4)15-22(37-5)24(25)28/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,29,30,33)/t17-/m0/s1.
What are the key properties of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide?
3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide has a molecular weight of 623.57 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135884499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).