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

C23H25ClN4O6S2 — CID 118639377

IUPAC[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIInChI=1S/C23H25ClN4O6S2/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(35-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-34-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,19+,23?/m1/s1
InChIKeyMCVBNJJPKVQNHA-OZIPQWNZSA-N
MW553.06 g/mol
LogP2.45
Rot. Bonds9

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

[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639377) has the molecular formula C23H25ClN4O6S2 and a molecular weight of 553.06 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118639377
Molecular FormulaC23H25ClN4O6S2
Molecular Weight553.06 g/mol
Exact Mass552.09
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIInChI=1S/C23H25ClN4O6S2/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(35-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-34-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,19+,23?/m1/s1
InChIKeyMCVBNJJPKVQNHA-OZIPQWNZSA-N
XLogP2.45
TPSA164.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639377) is [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is MCVBNJJPKVQNHA-OZIPQWNZSA-N. The full InChI is InChI=1S/C23H25ClN4O6S2/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(35-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-34-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,19+,23?/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 553.06 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).