3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide

C28H31ClN6O5S — CID 68952978

About 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide

3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide (PubChem CID 68952978) has the molecular formula C28H31ClN6O5S and a molecular weight of 599.11 g/mol. Its IUPAC name is 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
• PubChem CID: 68952978
• Molecular Formula: C28H31ClN6O5S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.18
• IUPAC Name: 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccc(C(N)=O)cc4Cl)CC3)n2)cc1
• InChI: InChI=1S/C28H31ClN6O5S/c1-3-31-27(37)32-20-7-4-18(5-8-20)26-33-23(15-24(34-26)35-12-13-40-16-17(35)2)28(10-11-28)41(38,39)22-9-6-19(25(30)36)14-21(22)29/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,30,36)(H2,31,32,37)/t17-/m0/s1
• InChIKey: FGBMQLBTPPPAQT-KRWDZBQOSA-N
• XLogP: 3.73
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide?

The IUPAC name of 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide (CID 68952978) is 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide.

What is the SMILES notation for 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide?

The canonical SMILES for 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccc(C(N)=O)cc4Cl)CC3)n2)cc1.

What is the InChIKey of 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide?

The InChIKey is FGBMQLBTPPPAQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31ClN6O5S/c1-3-31-27(37)32-20-7-4-18(5-8-20)26-33-23(15-24(34-26)35-12-13-40-16-17(35)2)28(10-11-28)41(38,39)22-9-6-19(25(30)36)14-21(22)29/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H2,30,36)(H2,31,32,37)/t17-/m0/s1.

What are the key properties of 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide?

3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide has a molecular weight of 599.11 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide is sourced from PubChem (CID 68952978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).