[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone

C30H35ClN4O3S — CID 10303331

IUPAC[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone
SMILESNc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIInChI=1S/C30H35ClN4O3S/c31-23-3-1-4-26(20-23)39(37,38)25-9-7-21(8-10-25)19-22-11-15-34(16-12-22)24-13-17-35(18-14-24)30(36)27-5-2-6-28(32)29(27)33/h1-10,20,22,24H,11-19,32-33H2
InChIKeyFFSWELGSNFXDJV-UHFFFAOYSA-N
MW567.16 g/mol
LogP4.90
Rot. Bonds6

About [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone

[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone (PubChem CID 10303331) has the molecular formula C30H35ClN4O3S and a molecular weight of 567.16 g/mol. Its IUPAC name is [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone.

Molecular Properties

Compound Name[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone
PubChem CID10303331
Molecular FormulaC30H35ClN4O3S
Molecular Weight567.16 g/mol
Exact Mass566.21
IUPAC Name[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone
SMILESNc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIInChI=1S/C30H35ClN4O3S/c31-23-3-1-4-26(20-23)39(37,38)25-9-7-21(8-10-25)19-22-11-15-34(16-12-22)24-13-17-35(18-14-24)30(36)27-5-2-6-28(32)29(27)33/h1-10,20,22,24H,11-19,32-33H2
InChIKeyFFSWELGSNFXDJV-UHFFFAOYSA-N
XLogP4.90
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.16
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
CID 20689413
(3-amino-2-methylphenyl)-(4-benzylpiperidin-1-yl)methanone
CID 28723214
[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
CID 91120549
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 154528244
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 27562409
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(2-amino-3-chlorophenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110451467
(2,6-dichlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 24720417
[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid
CID 20689423

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone?
The IUPAC name of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone (CID 10303331) is [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone.
What is the SMILES notation for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone?
The canonical SMILES for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone is Nc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N.
What is the InChIKey of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone?
The InChIKey is FFSWELGSNFXDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3S/c31-23-3-1-4-26(20-23)39(37,38)25-9-7-21(8-10-25)19-22-11-15-34(16-12-22)24-13-17-35(18-14-24)30(36)27-5-2-6-28(32)29(27)33/h1-10,20,22,24H,11-19,32-33H2.
What are the key properties of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone?
[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone has a molecular weight of 567.16 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone is sourced from PubChem (CID 10303331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).