4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide

C29H31Cl2N5O5S — CID 67796512

IUPAC4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)c2cc(Cl)cc3c2NC(=O)C3(NCCCC(N)=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H31Cl2N5O5S/c1-3-36(4-2)28(39)34-19-11-13-20(14-12-19)42(40,41)24-17-18(30)16-22-26(24)35-27(38)29(22,33-15-7-10-25(32)37)21-8-5-6-9-23(21)31/h5-6,8-9,11-14,16-17,33H,3-4,7,10,15H2,1-2H3,(H2,32,37)(H,34,39)(H,35,38)
InChIKeySSEJZHHXCIMLPB-UHFFFAOYSA-N
MW632.57 g/mol
LogP4.75
Rot. Bonds11

About 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide

4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide (PubChem CID 67796512) has the molecular formula C29H31Cl2N5O5S and a molecular weight of 632.57 g/mol. Its IUPAC name is 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide.

Molecular Properties

Compound Name4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide
PubChem CID67796512
Molecular FormulaC29H31Cl2N5O5S
Molecular Weight632.57 g/mol
Exact Mass631.14
IUPAC Name4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)c2cc(Cl)cc3c2NC(=O)C3(NCCCC(N)=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H31Cl2N5O5S/c1-3-36(4-2)28(39)34-19-11-13-20(14-12-19)42(40,41)24-17-18(30)16-22-26(24)35-27(38)29(22,33-15-7-10-25(32)37)21-8-5-6-9-23(21)31/h5-6,8-9,11-14,16-17,33H,3-4,7,10,15H2,1-2H3,(H2,32,37)(H,34,39)(H,35,38)
InChIKeySSEJZHHXCIMLPB-UHFFFAOYSA-N
XLogP4.75
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.57
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]carbamate
CID 67795197
3-[4-[3-(5-aminopentylamino)-5,6-dichloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea;2,2,2-trifluoroacetic acid
CID 19076516
5-chloro-3-(2-chlorophenyl)-3-[2-(diethylamino)ethylamino]-1H-indol-2-one
CID 19076397
3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea
CID 141247781
5-chloro-3-(2-chlorophenyl)-3-[2-[di(propan-2-yl)amino]ethylamino]-1H-indol-2-one
CID 19076494
1-(2-aminoethyl)-3-(4-chlorophenyl)-1-ethylurea
CID 82354382
3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
CID 61194987
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
4-[4-(dimethylsulfamoyl)anilino]butanamide
CID 60863966
4-[phenylcarbamoyl(6-phenylhexyl)amino]butanamide
CID 11361035
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide?
The IUPAC name of 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide (CID 67796512) is 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide.
What is the SMILES notation for 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide?
The canonical SMILES for 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide is CCN(CC)C(=O)Nc1ccc(S(=O)(=O)c2cc(Cl)cc3c2NC(=O)C3(NCCCC(N)=O)c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide?
The InChIKey is SSEJZHHXCIMLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5S/c1-3-36(4-2)28(39)34-19-11-13-20(14-12-19)42(40,41)24-17-18(30)16-22-26(24)35-27(38)29(22,33-15-7-10-25(32)37)21-8-5-6-9-23(21)31/h5-6,8-9,11-14,16-17,33H,3-4,7,10,15H2,1-2H3,(H2,32,37)(H,34,39)(H,35,38).
What are the key properties of 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide?
4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide has a molecular weight of 632.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-(2-chlorophenyl)-7-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-1H-indol-3-yl]amino]butanamide is sourced from PubChem (CID 67796512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).