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

C23H24Cl2N4O5S2 — CID 139354149

IUPAC[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl
InChIInChI=1S/C23H24Cl2N4O5S2/c1-33-21(14-3-2-4-15(24)8-14)17-9-19(35-22(17)25)20(30)18-10-27-12-28-23(18)29-16-6-5-13(7-16)11-34-36(26,31)32/h2-4,8-10,12-13,16,21H,5-7,11H2,1H3,(H2,26,31,32)(H,27,28,29)/t13-,16+,21?/m1/s1
InChIKeySEEYFNVMYCTFRF-VJFRBFEXSA-N
MW571.51 g/mol
LogP4.61
Rot. Bonds10

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

[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354149) has the molecular formula C23H24Cl2N4O5S2 and a molecular weight of 571.51 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID139354149
Molecular FormulaC23H24Cl2N4O5S2
Molecular Weight571.51 g/mol
Exact Mass570.06
IUPAC Name[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl
InChIInChI=1S/C23H24Cl2N4O5S2/c1-33-21(14-3-2-4-15(24)8-14)17-9-19(35-22(17)25)20(30)18-10-27-12-28-23(18)29-16-6-5-13(7-16)11-34-36(26,31)32/h2-4,8-10,12-13,16,21H,5-7,11H2,1H3,(H2,26,31,32)(H,27,28,29)/t13-,16+,21?/m1/s1
InChIKeySEEYFNVMYCTFRF-VJFRBFEXSA-N
XLogP4.61
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
CID 118647739
[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628745
[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628784
[(1R,2S,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629007
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639031
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)-hydroxymethyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639042
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639048
{(1R,2S,4R)-4-[(5-{[4-(3-chlorobenzyl)-2-thienyl]carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
CID 118639083
[(1R,2S,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639105
[(1R,2S,4R)-4-[[5-[4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639232
[(1R,2S,4R)-4-[[5-[4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639377
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118654003

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354149) is [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is COC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl.
What is the InChIKey of [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is SEEYFNVMYCTFRF-VJFRBFEXSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5S2/c1-33-21(14-3-2-4-15(24)8-14)17-9-19(35-22(17)25)20(30)18-10-27-12-28-23(18)29-16-6-5-13(7-16)11-34-36(26,31)32/h2-4,8-10,12-13,16,21H,5-7,11H2,1H3,(H2,26,31,32)(H,27,28,29)/t13-,16+,21?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 571.51 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).