[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride

C39H42Cl2N6O7S2 — CID 87729089

IUPAC[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)nc2)c1)C(=O)O.CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(=O)[nH]c2)c1.Cl
InChIInChI=1S/C22H24ClN3O4S.C17H17N3O3S.ClH/c1-22(2,3)15-25(21(27)28)13-16-11-19(17-7-5-4-6-8-17)26(14-16)31(29,30)18-9-10-20(23)24-12-18;1-18-10-13-9-16(14-5-3-2-4-6-14)20(12-13)24(22,23)15-7-8-17(21)19-11-15;/h4-12,14H,13,15H2,1-3H3,(H,27,28);2-9,11-12,18H,10H2,1H3,(H,19,21);1H
InChIKeyYHVMYCXDQBCRGF-UHFFFAOYSA-N
MW841.84 g/mol
LogP7.19
Rot. Bonds11

About [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride

[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride (PubChem CID 87729089) has the molecular formula C39H42Cl2N6O7S2 and a molecular weight of 841.84 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride
PubChem CID87729089
Molecular FormulaC39H42Cl2N6O7S2
Molecular Weight841.84 g/mol
Exact Mass840.19
IUPAC Name[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)nc2)c1)C(=O)O.CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(=O)[nH]c2)c1.Cl
InChIInChI=1S/C22H24ClN3O4S.C17H17N3O3S.ClH/c1-22(2,3)15-25(21(27)28)13-16-11-19(17-7-5-4-6-8-17)26(14-16)31(29,30)18-9-10-20(23)24-12-18;1-18-10-13-9-16(14-5-3-2-4-6-14)20(12-13)24(22,23)15-7-8-17(21)19-11-15;/h4-12,14H,13,15H2,1-3H3,(H,27,28);2-9,11-12,18H,10H2,1H3,(H,19,21);1H
InChIKeyYHVMYCXDQBCRGF-UHFFFAOYSA-N
XLogP7.19
TPSA176.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.84
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride (CID 87729089) is [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride is CC(C)(C)CN(Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)nc2)c1)C(=O)O.CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(=O)[nH]c2)c1.Cl.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride?
The InChIKey is YHVMYCXDQBCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S.C17H17N3O3S.ClH/c1-22(2,3)15-25(21(27)28)13-16-11-19(17-7-5-4-6-8-17)26(14-16)31(29,30)18-9-10-20(23)24-12-18;1-18-10-13-9-16(14-5-3-2-4-6-14)20(12-13)24(22,23)15-7-8-17(21)19-11-15;/h4-12,14H,13,15H2,1-3H3,(H,27,28);2-9,11-12,18H,10H2,1H3,(H,19,21);1H.
What are the key properties of [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride?
[1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride has a molecular weight of 841.84 g/mol, XLogP of 7.19, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;5-[4-(methylaminomethyl)-2-phenylpyrrol-1-yl]sulfonyl-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 87729089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).