[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate

C25H31ClN4O5S — CID 121281638

IUPAC[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
SMILESCC1CCCCN1C1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OC(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-17-6-4-5-13-30(17)25(11-12-25)22(31)29-15-18(36(33,34)20-8-3-2-7-19(20)26)14-21(29)35-23(32)28-24(16-27)9-10-24/h2-3,7-8,17-18,21H,4-6,9-15H2,1H3,(H,28,32)/t17?,18-,21+/m1/s1
InChIKeyANWOXKPKNQYGLT-MBSQGRNLSA-N
MW535.07 g/mol
LogP3.23
Rot. Bonds6

About [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate

[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate (PubChem CID 121281638) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate.

Molecular Properties

Compound Name[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
PubChem CID121281638
Molecular FormulaC25H31ClN4O5S
Molecular Weight535.07 g/mol
Exact Mass534.17
IUPAC Name[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
SMILESCC1CCCCN1C1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OC(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-17-6-4-5-13-30(17)25(11-12-25)22(31)29-15-18(36(33,34)20-8-3-2-7-19(20)26)14-21(29)35-23(32)28-24(16-27)9-10-24/h2-3,7-8,17-18,21H,4-6,9-15H2,1H3,(H,28,32)/t17?,18-,21+/m1/s1
InChIKeyANWOXKPKNQYGLT-MBSQGRNLSA-N
XLogP3.23
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate?
The IUPAC name of [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate (CID 121281638) is [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate.
What is the SMILES notation for [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate?
The canonical SMILES for [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate is CC1CCCCN1C1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OC(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate?
The InChIKey is ANWOXKPKNQYGLT-MBSQGRNLSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-17-6-4-5-13-30(17)25(11-12-25)22(31)29-15-18(36(33,34)20-8-3-2-7-19(20)26)14-21(29)35-23(32)28-24(16-27)9-10-24/h2-3,7-8,17-18,21H,4-6,9-15H2,1H3,(H,28,32)/t17?,18-,21+/m1/s1.
What are the key properties of [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate?
[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate has a molecular weight of 535.07 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate is sourced from PubChem (CID 121281638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).