[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C25H27ClN4O6S2 — CID 118628923

IUPAC[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc([C@@H]3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O
InChIInChI=1S/C25H27ClN4O6S2/c26-16-4-3-14-2-1-7-35-24(18(14)9-16)22-6-5-21(37-22)23(32)19-11-28-13-29-25(19)30-17-8-15(20(31)10-17)12-36-38(27,33)34/h3-6,9,11,13,15,17,20,24,31H,1-2,7-8,10,12H2,(H2,27,33,34)(H,28,29,30)/t15-,17-,20+,24-/m1/s1
InChIKeyYUCOPUMTOYJCEH-MXUPFSIYSA-N
MW579.10 g/mol
LogP3.25
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628923) has the molecular formula C25H27ClN4O6S2 and a molecular weight of 579.10 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118628923
Molecular FormulaC25H27ClN4O6S2
Molecular Weight579.10 g/mol
Exact Mass578.11
IUPAC Name[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc([C@@H]3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O
InChIInChI=1S/C25H27ClN4O6S2/c26-16-4-3-14-2-1-7-35-24(18(14)9-16)22-6-5-21(37-22)23(32)19-11-28-13-29-25(19)30-17-8-15(20(31)10-17)12-36-38(27,33)34/h3-6,9,11,13,15,17,20,24,31H,1-2,7-8,10,12H2,(H2,27,33,34)(H,28,29,30)/t15-,17-,20+,24-/m1/s1
InChIKeyYUCOPUMTOYJCEH-MXUPFSIYSA-N
XLogP3.25
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628955
[(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-[2-[5-(8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)thiophene-2-carbonyl]anilino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118654080
[(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-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628824
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628838
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647918
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(1S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647734
[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639360
[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118654065
[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 129225619
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628923) is [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc([C@@H]3OCCCc4ccc(Cl)cc43)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is YUCOPUMTOYJCEH-MXUPFSIYSA-N. The full InChI is InChI=1S/C25H27ClN4O6S2/c26-16-4-3-14-2-1-7-35-24(18(14)9-16)22-6-5-21(37-22)23(32)19-11-28-13-29-25(19)30-17-8-15(20(31)10-17)12-36-38(27,33)34/h3-6,9,11,13,15,17,20,24,31H,1-2,7-8,10,12H2,(H2,27,33,34)(H,28,29,30)/t15-,17-,20+,24-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 579.10 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).