3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide

C17H14ClN5O2S — CID 52912194

IUPAC3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccc(Cl)cc4c23)c1
InChIInChI=1S/C17H14ClN5O2S/c1-19-26(24,25)12-4-2-3-11(8-12)22-16-15-13-7-10(18)5-6-14(13)23-17(15)21-9-20-16/h2-9,19H,1H3,(H2,20,21,22,23)
InChIKeyIOBDVLNYCOSIBY-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.42
Rot. Bonds4

About 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide

3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide (PubChem CID 52912194) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
PubChem CID52912194
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccc(Cl)cc4c23)c1
InChIInChI=1S/C17H14ClN5O2S/c1-19-26(24,25)12-4-2-3-11(8-12)22-16-15-13-7-10(18)5-6-14(13)23-17(15)21-9-20-16/h2-9,19H,1H3,(H2,20,21,22,23)
InChIKeyIOBDVLNYCOSIBY-UHFFFAOYSA-N
XLogP3.42
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
CID 52934521
N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649129
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 67996775
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-(8-chloro-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-N-methylbenzenesulfonamide
CID 118156227
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-(3-chlorophenyl)-6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10616753
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide
CID 155349249
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide (CID 52912194) is 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccc(Cl)cc4c23)c1.
What is the InChIKey of 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide?
The InChIKey is IOBDVLNYCOSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c1-19-26(24,25)12-4-2-3-11(8-12)22-16-15-13-7-10(18)5-6-14(13)23-17(15)21-9-20-16/h2-9,19H,1H3,(H2,20,21,22,23).
What are the key properties of 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide?
3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide has a molecular weight of 387.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 52912194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).