4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide

C31H36Cl2N4O4S — CID 70931323

IUPAC4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide
SMILESNC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H36Cl2N4O4S/c32-27-12-11-24(23-28(27)33)31(15-19-37(20-16-31)42(39,40)26-9-5-2-6-10-26)41-22-21-36-17-13-30(14-18-36,29(34)38)35-25-7-3-1-4-8-25/h1-12,23,35H,13-22H2,(H2,34,38)
InChIKeyAEAHCQGYGDPEGJ-UHFFFAOYSA-N
MW631.63 g/mol
LogP5.12
Rot. Bonds10

About 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide

4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide (PubChem CID 70931323) has the molecular formula C31H36Cl2N4O4S and a molecular weight of 631.63 g/mol. Its IUPAC name is 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide
PubChem CID70931323
Molecular FormulaC31H36Cl2N4O4S
Molecular Weight631.63 g/mol
Exact Mass630.18
IUPAC Name4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide
SMILESNC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H36Cl2N4O4S/c32-27-12-11-24(23-28(27)33)31(15-19-37(20-16-31)42(39,40)26-9-5-2-6-10-26)41-22-21-36-17-13-30(14-18-36,29(34)38)35-25-7-3-1-4-8-25/h1-12,23,35H,13-22H2,(H2,34,38)
InChIKeyAEAHCQGYGDPEGJ-UHFFFAOYSA-N
XLogP5.12
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
CID 71167915
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
4-anilino-1-(benzenesulfonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 155878899
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10392250
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
CID 70415758
4-(3,4-dichlorophenyl)-1-[4-[4-[4-(3,4-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenoxy]phenyl]sulfonylpiperidin-4-ol
CID 59651084
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
4-anilino-1-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxamide
CID 154033614
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 29195577
2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate
CID 159627241
1-benzyl-4-[(E)-but-2-enoxy]-4-(3,4-dichlorophenyl)piperidine
CID 142910305

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide?
The IUPAC name of 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide (CID 70931323) is 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide is NC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide?
The InChIKey is AEAHCQGYGDPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O4S/c32-27-12-11-24(23-28(27)33)31(15-19-37(20-16-31)42(39,40)26-9-5-2-6-10-26)41-22-21-36-17-13-30(14-18-36,29(34)38)35-25-7-3-1-4-8-25/h1-12,23,35H,13-22H2,(H2,34,38).
What are the key properties of 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide?
4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide has a molecular weight of 631.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide is sourced from PubChem (CID 70931323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).