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

C26H36Cl2N4O3S — CID 22257737

IUPAC1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)C(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)
InChIKeyPATUGMDRRZCQHI-UHFFFAOYSA-N
MW555.57 g/mol
LogP5.14
Rot. Bonds10

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

1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 22257737) has the molecular formula C26H36Cl2N4O3S and a molecular weight of 555.57 g/mol. Its IUPAC name is 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
PubChem CID22257737
Molecular FormulaC26H36Cl2N4O3S
Molecular Weight555.57 g/mol
Exact Mass554.19
IUPAC Name1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)C(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)
InChIKeyPATUGMDRRZCQHI-UHFFFAOYSA-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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Related Compounds

1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567391
4-(3,4-Dichloro-benzyl)-[1,4'''']bipiperidinyl-1''''-carboxylic acid o-tolylamide
CID 44389685
1-{2-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-4-methyl-pentyl}-3-(3,5-dimethyl-phenyl)-urea
CID 44401182
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529133
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533520
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methylphenyl)carbamothioylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533521
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533644
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-propan-2-ylphenyl)carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533648
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea
CID 44536655
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 44536656
1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
CID 44536658

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea (CID 22257737) is 1-[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-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea is CC(C)C(CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)Nc1cccc(CNS(C)(=O)=O)c1.
What is the InChIKey of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is PATUGMDRRZCQHI-UHFFFAOYSA-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).
What are the key properties of 1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea?
1-[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-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-[3-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 22257737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).