[(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H23F3N4O5S3 — CID 139354463

About [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354463) has the molecular formula C23H23F3N4O5S3 and a molecular weight of 588.66 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354463
• Molecular Formula: C23H23F3N4O5S3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.08
• IUPAC Name: [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1S(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F3N4O5S3/c1-13-20(37(32)17-4-2-3-15(8-17)23(24,25)26)9-19(36-13)21(31)18-10-28-12-29-22(18)30-16-6-5-14(7-16)11-35-38(27,33)34/h2-4,8-10,12,14,16H,5-7,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t14-,16+,37?/m1/s1
• InChIKey: YECRNRZMCWVRLP-BTFCSLIZSA-N
• XLogP: 4.06
• TPSA: 141.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354463) is [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1S(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is YECRNRZMCWVRLP-BTFCSLIZSA-N. The full InChI is InChI=1S/C23H23F3N4O5S3/c1-13-20(37(32)17-4-2-3-15(8-17)23(24,25)26)9-19(36-13)21(31)18-10-28-12-29-22(18)30-16-6-5-14(7-16)11-35-38(27,33)34/h2-4,8-10,12,14,16H,5-7,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t14-,16+,37?/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 588.66 g/mol, XLogP of 4.06, 9 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-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).