N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide

C24H30N4O2S — CID 70102956

IUPACN-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1cc(Cc2ccc(NS(C)(=O)=O)cc2)n(C)c1-c1ncccc1[C@@H]1CCCN1C
InChIInChI=1S/C24H30N4O2S/c1-17-15-20(16-18-9-11-19(12-10-18)26-31(4,29)30)28(3)24(17)23-21(7-5-13-25-23)22-8-6-14-27(22)2/h5,7,9-13,15,22,26H,6,8,14,16H2,1-4H3/t22-/m0/s1
InChIKeyXJCVQKKFARHVNE-QFIPXVFZSA-N
MW438.60 g/mol
LogP4.12
Rot. Bonds6

About N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide

N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 70102956) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
PubChem CID70102956
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1cc(Cc2ccc(NS(C)(=O)=O)cc2)n(C)c1-c1ncccc1[C@@H]1CCCN1C
InChIInChI=1S/C24H30N4O2S/c1-17-15-20(16-18-9-11-19(12-10-18)26-31(4,29)30)28(3)24(17)23-21(7-5-13-25-23)22-8-6-14-27(22)2/h5,7,9-13,15,22,26H,6,8,14,16H2,1-4H3/t22-/m0/s1
InChIKeyXJCVQKKFARHVNE-QFIPXVFZSA-N
XLogP4.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide (CID 70102956) is N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide is Cc1cc(Cc2ccc(NS(C)(=O)=O)cc2)n(C)c1-c1ncccc1[C@@H]1CCCN1C.
What is the InChIKey of N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is XJCVQKKFARHVNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-15-20(16-18-9-11-19(12-10-18)26-31(4,29)30)28(3)24(17)23-21(7-5-13-25-23)22-8-6-14-27(22)2/h5,7,9-13,15,22,26H,6,8,14,16H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 438.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,4-dimethyl-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]pyrrol-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70102956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).