2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C19H29ClN4O4S — CID 16599033

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl
InChIInChI=1S/C19H29ClN4O4S/c1-28-18-7-6-16(14-17(18)20)21-19(25)15-22-10-12-24(13-11-22)29(26,27)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3,(H,21,25)
InChIKeyMTMQOEZVHXCPLW-UHFFFAOYSA-N
MW444.99 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 16599033) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID16599033
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl
InChIInChI=1S/C19H29ClN4O4S/c1-28-18-7-6-16(14-17(18)20)21-19(25)15-22-10-12-24(13-11-22)29(26,27)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3,(H,21,25)
InChIKeyMTMQOEZVHXCPLW-UHFFFAOYSA-N
XLogP2.03
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 16599233
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3244475
N-(3-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylpropanamide
CID 110342661
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80702831
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
N-(3-chloro-4-methoxyphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923559
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963334
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 16599033) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is MTMQOEZVHXCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O4S/c1-28-18-7-6-16(14-17(18)20)21-19(25)15-22-10-12-24(13-11-22)29(26,27)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3,(H,21,25).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 444.99 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 16599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).