1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea

C26H36Cl2N4O3S — CID 18346037

IUPAC1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)[C@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)Nc1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C26H36Cl2N4O3S/c1-18(2)25(31-26(33)30-22-6-4-5-21(14-22)16-29-36(3,34)35)17-32-11-9-19(10-12-32)13-20-7-8-23(27)24(28)15-20/h4-8,14-15,18-19,25,29H,9-13,16-17H2,1-3H3,(H2,30,31,33)/t25-/m0/s1
InChIKeyPATUGMDRRZCQHI-VWLOTQADSA-N
MW555.57 g/mol
LogP5.14
Rot. Bonds10

About 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea

1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 18346037) has the molecular formula C26H36Cl2N4O3S and a molecular weight of 555.57 g/mol. Its IUPAC name is 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
PubChem CID18346037
Molecular FormulaC26H36Cl2N4O3S
Molecular Weight555.57 g/mol
Exact Mass554.19
IUPAC Name1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)[C@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)Nc1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C26H36Cl2N4O3S/c1-18(2)25(31-26(33)30-22-6-4-5-21(14-22)16-29-36(3,34)35)17-32-11-9-19(10-12-32)13-20-7-8-23(27)24(28)15-20/h4-8,14-15,18-19,25,29H,9-13,16-17H2,1-3H3,(H2,30,31,33)/t25-/m0/s1
InChIKeyPATUGMDRRZCQHI-VWLOTQADSA-N
XLogP5.14
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea (CID 18346037) is 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea is CC(C)[C@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)Nc1cccc(CNS(C)(=O)=O)c1.
What is the InChIKey of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is PATUGMDRRZCQHI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H36Cl2N4O3S/c1-18(2)25(31-26(33)30-22-6-4-5-21(14-22)16-29-36(3,34)35)17-32-11-9-19(10-12-32)13-20-7-8-23(27)24(28)15-20/h4-8,14-15,18-19,25,29H,9-13,16-17H2,1-3H3,(H2,30,31,33)/t25-/m0/s1.
What are the key properties of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 555.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 18346037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).