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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Related Compounds

1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
1-[2-[4-[benzenesulfonyl(cyclopropyl)amino]piperidin-1-yl]ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11397292
1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10217759
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11268609
N,4-dimethyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzenesulfonamide
CID 47090107
1-[2-[4-[cyclopropyl-(2-fluorophenyl)sulfonylamino]piperidin-1-yl]ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 68691993
1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 10174859
1-(2,6-dimethyl-4-pyridinyl)-3-[2-[4-[ethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 11785825
1-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-(2-phenyl-4-pyridinyl)urea
CID 138054189
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967

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).