2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C30H28N4O3S — CID 1388150

IUPAC2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1
InChIInChI=1S/C30H28N4O3S/c1-20-15-16-22(18-28(20)38(35,36)31-19-23-10-7-17-37-23)29-25-12-4-5-13-26(25)30(34-33-29)32-27-14-6-9-21-8-2-3-11-24(21)27/h2-6,8-9,11-16,18,23,31H,7,10,17,19H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyCADBVQKASLPUTB-HSZRJFAPSA-N
MW524.65 g/mol
LogP5.96
Rot. Bonds7

About 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 1388150) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID1388150
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1
InChIInChI=1S/C30H28N4O3S/c1-20-15-16-22(18-28(20)38(35,36)31-19-23-10-7-17-37-23)29-25-12-4-5-13-26(25)30(34-33-29)32-27-14-6-9-21-8-2-3-11-24(21)27/h2-6,8-9,11-16,18,23,31H,7,10,17,19H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyCADBVQKASLPUTB-HSZRJFAPSA-N
XLogP5.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 41074915
2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94081412
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6404016
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
N-[2-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82835843
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2123351
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 5292454
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
4-methoxy-2,3,5-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1085540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 1388150) is 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc4ccccc34)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1.
What is the InChIKey of 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is CADBVQKASLPUTB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-20-15-16-22(18-28(20)38(35,36)31-19-23-10-7-17-37-23)29-25-12-4-5-13-26(25)30(34-33-29)32-27-14-6-9-21-8-2-3-11-24(21)27/h2-6,8-9,11-16,18,23,31H,7,10,17,19H2,1H3,(H,32,34)/t23-/m1/s1.
What are the key properties of 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 524.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).