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

C23H25ClN4O7S2 — CID 118629006

IUPAC[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(CO)s2)C[C@@H]1O
InChIInChI=1S/C23H25ClN4O7S2/c24-14-3-1-2-12(4-14)21(31)16-7-19(36-20(16)9-29)22(32)17-8-26-11-27-23(17)28-15-5-13(18(30)6-15)10-35-37(25,33)34/h1-4,7-8,11,13,15,18,21,29-31H,5-6,9-10H2,(H2,25,33,34)(H,26,27,28)/t13-,15-,18+,21+/m1/s1
InChIKeyCMAYGFURDGWXEN-NYGSYELISA-N
MW569.06 g/mol
LogP1.77
Rot. Bonds10

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

[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118629006) has the molecular formula C23H25ClN4O7S2 and a molecular weight of 569.06 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118629006
Molecular FormulaC23H25ClN4O7S2
Molecular Weight569.06 g/mol
Exact Mass568.09
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(CO)s2)C[C@@H]1O
InChIInChI=1S/C23H25ClN4O7S2/c24-14-3-1-2-12(4-14)21(31)16-7-19(36-20(16)9-29)22(32)17-8-26-11-27-23(17)28-15-5-13(18(30)6-15)10-35-37(25,33)34/h1-4,7-8,11,13,15,18,21,29-31H,5-6,9-10H2,(H2,25,33,34)(H,26,27,28)/t13-,15-,18+,21+/m1/s1
InChIKeyCMAYGFURDGWXEN-NYGSYELISA-N
XLogP1.77
TPSA184.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 166791540
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 139354144
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;deuterioethane;dioxomanganese;ethanol;methane
CID 160765485
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628832
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118629006) is [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(CO)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is CMAYGFURDGWXEN-NYGSYELISA-N. The full InChI is InChI=1S/C23H25ClN4O7S2/c24-14-3-1-2-12(4-14)21(31)16-7-19(36-20(16)9-29)22(32)17-8-26-11-27-23(17)28-15-5-13(18(30)6-15)10-35-37(25,33)34/h1-4,7-8,11,13,15,18,21,29-31H,5-6,9-10H2,(H2,25,33,34)(H,26,27,28)/t13-,15-,18+,21+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 569.06 g/mol, XLogP of 1.77, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118629006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).