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

C21H22Cl2N4O5S3 — CID 166806230

IUPAC[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C1
InChIInChI=1S/C21H22Cl2N4O5S3/c22-13-2-1-3-15(7-13)34(29)18-8-17(33-20(18)23)19(28)16-9-25-11-26-21(16)27-14-5-4-12(6-14)10-32-35(24,30)31/h1-3,7-9,11-12,14,19,28H,4-6,10H2,(H2,24,30,31)(H,25,26,27)/t12-,14+,19?,34?/m1/s1
InChIKeyRROZVNPZUYTKGD-LBDCVGPWSA-N
MW577.54 g/mol
LogP3.89
Rot. Bonds9

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

[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 166806230) has the molecular formula C21H22Cl2N4O5S3 and a molecular weight of 577.54 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID166806230
Molecular FormulaC21H22Cl2N4O5S3
Molecular Weight577.54 g/mol
Exact Mass576.01
IUPAC Name[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C1
InChIInChI=1S/C21H22Cl2N4O5S3/c22-13-2-1-3-15(7-13)34(29)18-8-17(33-20(18)23)19(28)16-9-25-11-26-21(16)27-14-5-4-12(6-14)10-32-35(24,30)31/h1-3,7-9,11-12,14,19,28H,4-6,10H2,(H2,24,30,31)(H,25,26,27)/t12-,14+,19?,34?/m1/s1
InChIKeyRROZVNPZUYTKGD-LBDCVGPWSA-N
XLogP3.89
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 166806230) is [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C1.
What is the InChIKey of [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is RROZVNPZUYTKGD-LBDCVGPWSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5S3/c22-13-2-1-3-15(7-13)34(29)18-8-17(33-20(18)23)19(28)16-9-25-11-26-21(16)27-14-5-4-12(6-14)10-32-35(24,30)31/h1-3,7-9,11-12,14,19,28H,4-6,10H2,(H2,24,30,31)(H,25,26,27)/t12-,14+,19?,34?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 577.54 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 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)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 166806230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).