methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate

C24H24ClN5O5S2 — CID 166791510

About methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate

methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate (PubChem CID 166791510) has the molecular formula C24H24ClN5O5S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate
• PubChem CID: 166791510
• Molecular Formula: C24H24ClN5O5S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.09
• IUPAC Name: methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate
• SMILES: COS(=O)(=O)N[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cn3ccc4ccc(Cl)cc43)cs2)C[C@@H]1O
• InChI: InChI=1S/C24H24ClN5O5S2/c1-35-37(33,34)29-19-8-17(9-21(19)31)28-24-18(10-26-13-27-24)23(32)22-6-14(12-36-22)11-30-5-4-15-2-3-16(25)7-20(15)30/h2-7,10,12-13,17,19,21,29,31H,8-9,11H2,1H3,(H,26,27,28)/t17-,19-,21+/m1/s1
• InChIKey: XUNBIXIEGXLIOK-QFUCXCTJSA-N
• XLogP: 3.21
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate?

The IUPAC name of methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate (CID 166791510) is methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate.

What is the SMILES notation for methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate?

The canonical SMILES for methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate is COS(=O)(=O)N[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cn3ccc4ccc(Cl)cc43)cs2)C[C@@H]1O.

What is the InChIKey of methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate?

The InChIKey is XUNBIXIEGXLIOK-QFUCXCTJSA-N. The full InChI is InChI=1S/C24H24ClN5O5S2/c1-35-37(33,34)29-19-8-17(9-21(19)31)28-24-18(10-26-13-27-24)23(32)22-6-14(12-36-22)11-30-5-4-15-2-3-16(25)7-20(15)30/h2-7,10,12-13,17,19,21,29,31H,8-9,11H2,1H3,(H,26,27,28)/t17-,19-,21+/m1/s1.

What are the key properties of methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate?

methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate has a molecular weight of 562.07 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S,4R)-4-[[5-[4-[(6-chloroindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]sulfamate is sourced from PubChem (CID 166791510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).