[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

C23H23Cl2N3O6S2 — CID 161039721

IUPAC[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(COc3cccc(Cl)c3Cl)cs2)C[C@@H]1O
InChIInChI=1S/C23H23Cl2N3O6S2/c24-17-2-1-3-20(22(17)25)33-9-14-7-21(35-11-14)23(30)16-8-27-12-28-18(16)5-13-4-15(19(29)6-13)10-34-36(26,31)32/h1-3,7-8,11-13,15,19,29H,4-6,9-10H2,(H2,26,31,32)/t13-,15+,19-/m0/s1
InChIKeyZIOLEYLQHARVTM-OHNRDTAOSA-N
MW572.49 g/mol
LogP3.80
Rot. Bonds10

About [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 161039721) has the molecular formula C23H23Cl2N3O6S2 and a molecular weight of 572.49 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID161039721
Molecular FormulaC23H23Cl2N3O6S2
Molecular Weight572.49 g/mol
Exact Mass571.04
IUPAC Name[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(COc3cccc(Cl)c3Cl)cs2)C[C@@H]1O
InChIInChI=1S/C23H23Cl2N3O6S2/c24-17-2-1-3-20(22(17)25)33-9-14-7-21(35-11-14)23(30)16-8-27-12-28-18(16)5-13-4-15(19(29)6-13)10-34-36(26,31)32/h1-3,7-8,11-13,15,19,29H,4-6,9-10H2,(H2,26,31,32)/t13-,15+,19-/m0/s1
InChIKeyZIOLEYLQHARVTM-OHNRDTAOSA-N
XLogP3.80
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 157474277
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039722
[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158060603
[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161264408
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,2S,4R)-4-[[5-[4-chloro-3-[3-(trifluoromethyl)phenyl]sulfanylcyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(1,3-dihydroisoindol-2-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 158527004
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide
CID 159100412
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 161039721) is [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(COc3cccc(Cl)c3Cl)cs2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ZIOLEYLQHARVTM-OHNRDTAOSA-N. The full InChI is InChI=1S/C23H23Cl2N3O6S2/c24-17-2-1-3-20(22(17)25)33-9-14-7-21(35-11-14)23(30)16-8-27-12-28-18(16)5-13-4-15(19(29)6-13)10-34-36(26,31)32/h1-3,7-8,11-13,15,19,29H,4-6,9-10H2,(H2,26,31,32)/t13-,15+,19-/m0/s1.
What are the key properties of [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 572.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 161039721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).