4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide

C21H25ClN4O5S — CID 55350678

IUPAC4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H25ClN4O5S/c1-31-17-8-6-16(7-9-17)23-14-20(27)24-25-21(28)15-5-10-18(22)19(13-15)32(29,30)26-11-3-2-4-12-26/h5-10,13,23H,2-4,11-12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyXJYMNHYLHKRQKV-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.40
Rot. Bonds7

About 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide

4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide (PubChem CID 55350678) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
PubChem CID55350678
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H25ClN4O5S/c1-31-17-8-6-16(7-9-17)23-14-20(27)24-25-21(28)15-5-10-18(22)19(13-15)32(29,30)26-11-3-2-4-12-26/h5-10,13,23H,2-4,11-12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyXJYMNHYLHKRQKV-UHFFFAOYSA-N
XLogP2.40
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
N'-[2-(4-methoxyanilino)acetyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 55350935
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25435903
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
4-bromo-N-(4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1127122
3-chloro-4-ethoxy-5-methoxy-N'-[2-(4-methoxyanilino)acetyl]benzohydrazide
CID 55350863
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide (CID 55350678) is 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide is COc1ccc(NCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The InChIKey is XJYMNHYLHKRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-31-17-8-6-16(7-9-17)23-14-20(27)24-25-21(28)15-5-10-18(22)19(13-15)32(29,30)26-11-3-2-4-12-26/h5-10,13,23H,2-4,11-12,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide has a molecular weight of 480.97 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-(4-methoxyanilino)acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 55350678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).