3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

C17H18ClN5O2S — CID 52934795

IUPAC3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C17H18ClN5O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,1-3H3,(H,20,21,22)
InChIKeyPLVDPVQBUNFANZ-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.00
Rot. Bonds5

About 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (PubChem CID 52934795) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
PubChem CID52934795
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C17H18ClN5O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,1-3H3,(H,20,21,22)
InChIKeyPLVDPVQBUNFANZ-UHFFFAOYSA-N
XLogP3.00
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 145704694
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylethanesulfonamide
CID 44129056
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129130
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N,N-diethylethanesulfonamide
CID 44129131
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N,N-dimethylethanesulfonamide
CID 44129132
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methylethanesulfonamide
CID 44129133
2-[[6-Chloro-2-(4-methyl-1-piperazinyl)-4-quinazolinyl]amino]-ethanesulfonamide
CID 44129134
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-(4-iodophenyl)ethanesulfonamide
CID 44129209
3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methylpropane-1-sulfonamide
CID 44129210
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-methylsulfonylethyl)quinazolin-4-amine
CID 44129211
2-[[6,8-dichloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129282
3-((6-aminoquinazolin-4-yl)amino)-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 52932687

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (CID 52934795) is 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The InChIKey is PLVDPVQBUNFANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,1-3H3,(H,20,21,22).
What are the key properties of 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide has a molecular weight of 391.88 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloroquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 52934795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).