3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide

C24H37N5O5S — CID 135385209

IUPAC3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
SMILESCCCc1cn(C)c(C(N)=O)c1Nc1cc(S(=O)(=O)N2CCN(CCCO)CC2)ccc1OCC
InChIInChI=1S/C24H37N5O5S/c1-4-7-18-17-27(3)23(24(25)31)22(18)26-20-16-19(8-9-21(20)34-5-2)35(32,33)29-13-11-28(12-14-29)10-6-15-30/h8-9,16-17,26,30H,4-7,10-15H2,1-3H3,(H2,25,31)
InChIKeyUCBQFONUPMMZEY-UHFFFAOYSA-N
MW507.66 g/mol
LogP1.91
Rot. Bonds12

About 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide

3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide (PubChem CID 135385209) has the molecular formula C24H37N5O5S and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
PubChem CID135385209
Molecular FormulaC24H37N5O5S
Molecular Weight507.66 g/mol
Exact Mass507.25
IUPAC Name3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
SMILESCCCc1cn(C)c(C(N)=O)c1Nc1cc(S(=O)(=O)N2CCN(CCCO)CC2)ccc1OCC
InChIInChI=1S/C24H37N5O5S/c1-4-7-18-17-27(3)23(24(25)31)22(18)26-20-16-19(8-9-21(20)34-5-2)35(32,33)29-13-11-28(12-14-29)10-6-15-30/h8-9,16-17,26,30H,4-7,10-15H2,1-3H3,(H2,25,31)
InChIKeyUCBQFONUPMMZEY-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-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385426
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
CID 135332592
2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide
CID 152609582
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173219482
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
2-[4-(3,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 9190138
7-bromo-6-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10167850
3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-ol
CID 51225596

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The IUPAC name of 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide (CID 135385209) is 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide.
What is the SMILES notation for 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The canonical SMILES for 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide is CCCc1cn(C)c(C(N)=O)c1Nc1cc(S(=O)(=O)N2CCN(CCCO)CC2)ccc1OCC.
What is the InChIKey of 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
The InChIKey is UCBQFONUPMMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S/c1-4-7-18-17-27(3)23(24(25)31)22(18)26-20-16-19(8-9-21(20)34-5-2)35(32,33)29-13-11-28(12-14-29)10-6-15-30/h8-9,16-17,26,30H,4-7,10-15H2,1-3H3,(H2,25,31).
What are the key properties of 3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide?
3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-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-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide is sourced from PubChem (CID 135385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).