[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C22H22BrClN4O5S2 — CID 139354144

IUPAC[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Br)s2)C[C@@H]1O
InChIInChI=1S/C22H22BrClN4O5S2/c23-21-13(4-12-2-1-3-15(24)5-12)7-19(34-21)20(30)17-9-26-11-27-22(17)28-16-6-14(18(29)8-16)10-33-35(25,31)32/h1-3,5,7,9,11,14,16,18,29H,4,6,8,10H2,(H2,25,31,32)(H,26,27,28)/t14?,16-,18+/m1/s1
InChIKeyFJGPEIBYFVSCMP-FLSRDWRNSA-N
MW601.93 g/mol
LogP3.55
Rot. Bonds9

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

[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 139354144) has the molecular formula C22H22BrClN4O5S2 and a molecular weight of 601.93 g/mol. Its IUPAC name is [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID139354144
Molecular FormulaC22H22BrClN4O5S2
Molecular Weight601.93 g/mol
Exact Mass599.99
IUPAC Name[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Br)s2)C[C@@H]1O
InChIInChI=1S/C22H22BrClN4O5S2/c23-21-13(4-12-2-1-3-15(24)5-12)7-19(34-21)20(30)17-9-26-11-27-22(17)28-16-6-14(18(29)8-16)10-33-35(25,31)32/h1-3,5,7,9,11,14,16,18,29H,4,6,8,10H2,(H2,25,31,32)(H,26,27,28)/t14?,16-,18+/m1/s1
InChIKeyFJGPEIBYFVSCMP-FLSRDWRNSA-N
XLogP3.55
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.93
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 166791540
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628882
[(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-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693
[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629006
[(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-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628932
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628973
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 139354144) is [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Br)s2)C[C@@H]1O.
What is the InChIKey of [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is FJGPEIBYFVSCMP-FLSRDWRNSA-N. The full InChI is InChI=1S/C22H22BrClN4O5S2/c23-21-13(4-12-2-1-3-15(24)5-12)7-19(34-21)20(30)17-9-26-11-27-22(17)28-16-6-14(18(29)8-16)10-33-35(25,31)32/h1-3,5,7,9,11,14,16,18,29H,4,6,8,10H2,(H2,25,31,32)(H,26,27,28)/t14?,16-,18+/m1/s1.
What are the key properties of [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 601.93 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).