N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide

C22H22Cl2N6O4S — CID 155967697

IUPACN-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
SMILESNc1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)ncn1
InChIInChI=1S/C22H22Cl2N6O4S/c23-14-4-5-18(24)19(7-14)35(33,34)29-15-3-1-2-13(6-15)22(32)26-10-16-8-17(31)11-30(16)21-9-20(25)27-12-28-21/h1-7,9,12,16-17,29,31H,8,10-11H2,(H,26,32)(H2,25,27,28)/t16-,17-/m1/s1
InChIKeyBYFQTVJPECTQIS-IAGOWNOFSA-N
MW537.43 g/mol
LogP2.54
Rot. Bonds7

About N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide

N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide (PubChem CID 155967697) has the molecular formula C22H22Cl2N6O4S and a molecular weight of 537.43 g/mol. Its IUPAC name is N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
PubChem CID155967697
Molecular FormulaC22H22Cl2N6O4S
Molecular Weight537.43 g/mol
Exact Mass536.08
IUPAC NameN-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
SMILESNc1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)ncn1
InChIInChI=1S/C22H22Cl2N6O4S/c23-14-4-5-18(24)19(7-14)35(33,34)29-15-3-1-2-13(6-15)22(32)26-10-16-8-17(31)11-30(16)21-9-20(25)27-12-28-21/h1-7,9,12,16-17,29,31H,8,10-11H2,(H,26,32)(H2,25,27,28)/t16-,17-/m1/s1
InChIKeyBYFQTVJPECTQIS-IAGOWNOFSA-N
XLogP2.54
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 24640884
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CID 17477065
3-[(2,5-dichlorophenyl)sulfonylamino]-N-ethyl-N-methylbenzamide
CID 134057882
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
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CID 146113645
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-2-methylpyridine-4-carboxamide
CID 146113624
3-[(2-amino-5-chlorophenyl)sulfonylamino]benzamide
CID 61107535
3-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 2079648
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3-[(3,4-dichlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 42992216
2,5-dichloro-N-[4-(3-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
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3-[(2,5-dichlorophenyl)sulfonylamino]-N-(4-oxo-3H-quinazolin-6-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide (CID 155967697) is N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide is Nc1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)ncn1.
What is the InChIKey of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide?
The InChIKey is BYFQTVJPECTQIS-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22Cl2N6O4S/c23-14-4-5-18(24)19(7-14)35(33,34)29-15-3-1-2-13(6-15)22(32)26-10-16-8-17(31)11-30(16)21-9-20(25)27-12-28-21/h1-7,9,12,16-17,29,31H,8,10-11H2,(H,26,32)(H2,25,27,28)/t16-,17-/m1/s1.
What are the key properties of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide?
N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide has a molecular weight of 537.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-hydroxypyrrolidin-2-yl]methyl]-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 155967697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).