3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide

C24H37N5O5S — CID 135385426

IUPAC3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1Nc1c(CCC)cn(C)c1C(N)=O
InChIInChI=1S/C24H37N5O5S/c1-4-6-18-17-27(3)23(24(25)31)22(18)26-20-16-19(7-8-21(20)34-15-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,16-17,26,30H,4-6,9-15H2,1-3H3,(H2,25,31)
InChIKeyMWVTTZAVVTXZKZ-UHFFFAOYSA-N
MW507.66 g/mol
LogP1.91
Rot. Bonds12

About 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide

3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide (PubChem CID 135385426) has the molecular formula C24H37N5O5S and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
PubChem CID135385426
Molecular FormulaC24H37N5O5S
Molecular Weight507.66 g/mol
Exact Mass507.25
IUPAC Name3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1Nc1c(CCC)cn(C)c1C(N)=O
InChIInChI=1S/C24H37N5O5S/c1-4-6-18-17-27(3)23(24(25)31)22(18)26-20-16-19(7-8-21(20)34-15-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,16-17,26,30H,4-6,9-15H2,1-3H3,(H2,25,31)
InChIKeyMWVTTZAVVTXZKZ-UHFFFAOYSA-N
XLogP1.91
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385209
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
2-[4-(4-propoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanol
CID 16644919
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
CID 135332592
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
CID 10784483
3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
CID 162443984
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The IUPAC name of 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide (CID 135385426) is 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide.
What is the SMILES notation for 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The canonical SMILES for 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide is CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1Nc1c(CCC)cn(C)c1C(N)=O.
What is the InChIKey of 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The InChIKey is MWVTTZAVVTXZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S/c1-4-6-18-17-27(3)23(24(25)31)22(18)26-20-16-19(7-8-21(20)34-15-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,16-17,26,30H,4-6,9-15H2,1-3H3,(H2,25,31).
What are the key properties of 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide is sourced from PubChem (CID 135385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).