[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride

C41H41ClN8O6S2 — CID 69039645

IUPAC[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1)NC(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C23H24N4O4S.C18H16N4O2S.ClH/c1-23(2,3)21(26-22(28)29)13-16-12-20(18-10-7-11-25-19(18)14-24)27(15-16)32(30,31)17-8-5-4-6-9-17;1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15;/h4-12,15,21,26H,13H2,1-3H3,(H,28,29);2-10,13,20H,12H2,1H3;1H
InChIKeyFZIFSTKPWOJMBF-UHFFFAOYSA-N
MW841.42 g/mol
LogP6.68
Rot. Bonds11

About [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride

[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 69039645) has the molecular formula C41H41ClN8O6S2 and a molecular weight of 841.42 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
PubChem CID69039645
Molecular FormulaC41H41ClN8O6S2
Molecular Weight841.42 g/mol
Exact Mass840.23
IUPAC Name[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)C(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1)NC(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C23H24N4O4S.C18H16N4O2S.ClH/c1-23(2,3)21(26-22(28)29)13-16-12-20(18-10-7-11-25-19(18)14-24)27(15-16)32(30,31)17-8-5-4-6-9-17;1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15;/h4-12,15,21,26H,13H2,1-3H3,(H,28,29);2-10,13,20H,12H2,1H3;1H
InChIKeyFZIFSTKPWOJMBF-UHFFFAOYSA-N
XLogP6.68
TPSA212.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.42
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride (CID 69039645) is [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride is CC(C)(C)C(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1)NC(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2)c1.Cl.
What is the InChIKey of [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is FZIFSTKPWOJMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S.C18H16N4O2S.ClH/c1-23(2,3)21(26-22(28)29)13-16-12-20(18-10-7-11-25-19(18)14-24)27(15-16)32(30,31)17-8-5-4-6-9-17;1-20-12-14-10-18(16-8-5-9-21-17(16)11-19)22(13-14)25(23,24)15-6-3-2-4-7-15;/h4-12,15,21,26H,13H2,1-3H3,(H,28,29);2-10,13,20H,12H2,1H3;1H.
What are the key properties of [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
[1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 841.42 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;3-[1-(benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 69039645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).