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

C23H24BrN3O6S2 — CID 157474277

IUPAC[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(COc3ccccc3Br)cs2)C[C@@H]1O
InChIInChI=1S/C23H24BrN3O6S2/c24-18-3-1-2-4-21(18)32-10-15-8-22(34-12-15)23(29)17-9-26-13-27-19(17)6-14-5-16(20(28)7-14)11-33-35(25,30)31/h1-4,8-9,12-14,16,20,28H,5-7,10-11H2,(H2,25,30,31)/t14-,16+,20-/m0/s1
InChIKeyMPOCYNNNCCBZTO-NBQZKYEYSA-N
MW582.50 g/mol
LogP3.26
Rot. Bonds10

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

[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 157474277) has the molecular formula C23H24BrN3O6S2 and a molecular weight of 582.50 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID157474277
Molecular FormulaC23H24BrN3O6S2
Molecular Weight582.50 g/mol
Exact Mass581.03
IUPAC Name[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2cc(COc3ccccc3Br)cs2)C[C@@H]1O
InChIInChI=1S/C23H24BrN3O6S2/c24-18-3-1-2-4-21(18)32-10-15-8-22(34-12-15)23(29)17-9-26-13-27-19(17)6-14-5-16(20(28)7-14)11-33-35(25,30)31/h1-4,8-9,12-14,16,20,28H,5-7,10-11H2,(H2,25,30,31)/t14-,16+,20-/m0/s1
InChIKeyMPOCYNNNCCBZTO-NBQZKYEYSA-N
XLogP3.26
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039721
[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118638947
[(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,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
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,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039722
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160755235
[(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,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,4S)-4-[[5-[4-(2,5-dihydropyrrol-1-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(2-hydroxypropan-2-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-(3-phenylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 159100410

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 157474277) is [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)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-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)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(COc3ccccc3Br)cs2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is MPOCYNNNCCBZTO-NBQZKYEYSA-N. The full InChI is InChI=1S/C23H24BrN3O6S2/c24-18-3-1-2-4-21(18)32-10-15-8-22(34-12-15)23(29)17-9-26-13-27-19(17)6-14-5-16(20(28)7-14)11-33-35(25,30)31/h1-4,8-9,12-14,16,20,28H,5-7,10-11H2,(H2,25,30,31)/t14-,16+,20-/m0/s1.
What are the key properties of [(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4S)-4-[[5-[4-[(2-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 582.50 g/mol, XLogP of 3.26, 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-bromophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 157474277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).