benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

C42H48ClN5O6S2 — CID 158193543

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1c[nH]c2cccnc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(CC2CCCC2)c2ncccc21
InChIInChI=1S/C19H20N2O2S.C17H23N3O2.C6H5ClO2S/c22-24(23,17-9-2-1-3-10-17)21-14-16(13-15-7-4-5-8-15)19-18(21)11-6-12-20-19;1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;7-10(8,9)6-4-2-1-3-5-6/h1-3,6,9-12,14-15H,4-5,7-8,13H2;4,7-8,11,13,19H,5-6,9-10H2,1-3H3;1-5H
InChIKeyGABFGEZHBQRKQT-UHFFFAOYSA-N
MW818.46 g/mol
LogP9.12
Rot. Bonds7

About benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 158193543) has the molecular formula C42H48ClN5O6S2 and a molecular weight of 818.46 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID158193543
Molecular FormulaC42H48ClN5O6S2
Molecular Weight818.46 g/mol
Exact Mass817.27
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1c[nH]c2cccnc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(CC2CCCC2)c2ncccc21
InChIInChI=1S/C19H20N2O2S.C17H23N3O2.C6H5ClO2S/c22-24(23,17-9-2-1-3-10-17)21-14-16(13-15-7-4-5-8-15)19-18(21)11-6-12-20-19;1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;7-10(8,9)6-4-2-1-3-5-6/h1-3,6,9-12,14-15H,4-5,7-8,13H2;4,7-8,11,13,19H,5-6,9-10H2,1-3H3;1-5H
InChIKeyGABFGEZHBQRKQT-UHFFFAOYSA-N
XLogP9.12
TPSA144.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.46
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-chlorophenyl)sulfonyl-3-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 75078966
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407
tert-butyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 97172907
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
aniline;3-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 143921679
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 160870261
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (CID 158193543) is benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cc1c[nH]c2cccnc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(CC2CCCC2)c2ncccc21.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is GABFGEZHBQRKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S.C17H23N3O2.C6H5ClO2S/c22-24(23,17-9-2-1-3-10-17)21-14-16(13-15-7-4-5-8-15)19-18(21)11-6-12-20-19;1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;7-10(8,9)6-4-2-1-3-5-6/h1-3,6,9-12,14-15H,4-5,7-8,13H2;4,7-8,11,13,19H,5-6,9-10H2,1-3H3;1-5H.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 818.46 g/mol, XLogP of 9.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158193543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).