1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine

C15H20ClN5O2S — CID 168756705

IUPAC1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine
SMILES[H]N=S(=O)(O)NCCC1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C15H20ClN5O2S/c16-14-12-3-1-2-4-13(12)15(20-19-14)21-9-6-11(7-10-21)5-8-18-24(17,22)23/h1-4,11H,5-10H2,(H3,17,18,22,23)
InChIKeyJRAASAPCQJIDRT-UHFFFAOYSA-N
MW369.88 g/mol
LogP2.91
Rot. Bonds5

About 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine

1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine (PubChem CID 168756705) has the molecular formula C15H20ClN5O2S and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine
PubChem CID168756705
Molecular FormulaC15H20ClN5O2S
Molecular Weight369.88 g/mol
Exact Mass369.10
IUPAC Name1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine
SMILES[H]N=S(=O)(O)NCCC1CCN(c2nnc(Cl)c3ccccc23)CC1
InChIInChI=1S/C15H20ClN5O2S/c16-14-12-3-1-2-4-13(12)15(20-19-14)21-9-6-11(7-10-21)5-8-18-24(17,22)23/h1-4,11H,5-10H2,(H3,17,18,22,23)
InChIKeyJRAASAPCQJIDRT-UHFFFAOYSA-N
XLogP2.91
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
1-chloro-4-(3-propylpyrrolidin-1-yl)phthalazine
CID 113418390
[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]carbamic acid
CID 87338891
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate
CID 123654191
1-chloro-4-(4-propylpiperazin-1-yl)phthalazine
CID 62140608
1-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phthalazine
CID 79165650
2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid
CID 87371385
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopropylphthalazine-1-carboxamide
CID 42690921
4-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690720
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
CID 63154781

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine?
The IUPAC name of 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine (CID 168756705) is 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine.
What is the SMILES notation for 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine?
The canonical SMILES for 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine is [H]N=S(=O)(O)NCCC1CCN(c2nnc(Cl)c3ccccc23)CC1.
What is the InChIKey of 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine?
The InChIKey is JRAASAPCQJIDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2S/c16-14-12-3-1-2-4-13(12)15(20-19-14)21-9-6-11(7-10-21)5-8-18-24(17,22)23/h1-4,11H,5-10H2,(H3,17,18,22,23).
What are the key properties of 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine?
1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine has a molecular weight of 369.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine is sourced from PubChem (CID 168756705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).