2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

C22H29ClN4O6S2 — CID 132687249

IUPAC2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C22H29ClN4O6S2/c1-4-33-21-10-9-19(15-20(21)23)34(29,30)25-16(2)22(28)24-17-5-7-18(8-6-17)35(31,32)27-13-11-26(3)12-14-27/h5-10,15-16,25H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyNQTOIYRHYVCQPO-UHFFFAOYSA-N
MW545.08 g/mol
LogP1.98
Rot. Bonds9

About 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 132687249) has the molecular formula C22H29ClN4O6S2 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
PubChem CID132687249
Molecular FormulaC22H29ClN4O6S2
Molecular Weight545.08 g/mol
Exact Mass544.12
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C22H29ClN4O6S2/c1-4-33-21-10-9-19(15-20(21)23)34(29,30)25-16(2)22(28)24-17-5-7-18(8-6-17)35(31,32)27-13-11-26(3)12-14-27/h5-10,15-16,25H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyNQTOIYRHYVCQPO-UHFFFAOYSA-N
XLogP1.98
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861719
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-difluorophenyl)propanamide
CID 43872761
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 99967604
2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968118
N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
CID 124505539
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 4981382
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 42426694
2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 4932050
(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7509820
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 126397145
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chloro-4-methylphenyl)propanamide
CID 124551909

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (CID 132687249) is 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is CCOc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The InChIKey is NQTOIYRHYVCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O6S2/c1-4-33-21-10-9-19(15-20(21)23)34(29,30)25-16(2)22(28)24-17-5-7-18(8-6-17)35(31,32)27-13-11-26(3)12-14-27/h5-10,15-16,25H,4,11-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 545.08 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 132687249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).