[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate

C22H24N6O5S — CID 175298191

IUPAC[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@H](C)O)n2N1CC[C@H](OC(N)=O)C1
InChIInChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14-/m0/s1
InChIKeyWFXJIWRNAOMGTC-KBPBESRZSA-N
MW484.54 g/mol
LogP1.91
Rot. Bonds5

About [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate

[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate (PubChem CID 175298191) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
PubChem CID175298191
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@H](C)O)n2N1CC[C@H](OC(N)=O)C1
InChIInChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14-/m0/s1
InChIKeyWFXJIWRNAOMGTC-KBPBESRZSA-N
XLogP1.91
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate (CID 175298191) is [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate is Cc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@H](C)O)n2N1CC[C@H](OC(N)=O)C1.
What is the InChIKey of [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The InChIKey is WFXJIWRNAOMGTC-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14-/m0/s1.
What are the key properties of [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate has a molecular weight of 484.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175298191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).