1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea

C22H31N5O3S — CID 68847568

IUPAC1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea
SMILESCc1nccc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C22H31N5O3S/c1-17-18(2)23-12-9-21(17)25-22(28)24-13-16-27-14-10-19(11-15-27)26(3)31(29,30)20-7-5-4-6-8-20/h4-9,12,19H,10-11,13-16H2,1-3H3,(H2,23,24,25,28)
InChIKeyLAKVTIXEXADWCR-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.61
Rot. Bonds7

About 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea

1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea (PubChem CID 68847568) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea
PubChem CID68847568
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea
SMILESCc1nccc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C22H31N5O3S/c1-17-18(2)23-12-9-21(17)25-22(28)24-13-16-27-14-10-19(11-15-27)26(3)31(29,30)20-7-5-4-6-8-20/h4-9,12,19H,10-11,13-16H2,1-3H3,(H2,23,24,25,28)
InChIKeyLAKVTIXEXADWCR-UHFFFAOYSA-N
XLogP2.61
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea?
The IUPAC name of 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea (CID 68847568) is 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea?
The canonical SMILES for 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea is Cc1nccc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea?
The InChIKey is LAKVTIXEXADWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-18(2)23-12-9-21(17)25-22(28)24-13-16-27-14-10-19(11-15-27)26(3)31(29,30)20-7-5-4-6-8-20/h4-9,12,19H,10-11,13-16H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea?
1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea has a molecular weight of 445.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[benzenesulfonyl(methyl)amino]piperidin-1-yl]ethyl]-3-(2,3-dimethyl-4-pyridinyl)urea is sourced from PubChem (CID 68847568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).