methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

C23H28N2O5S2 — CID 55883528

IUPACmethyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H28N2O5S2/c1-17(23(27)30-2)31-21-13-6-5-12-20(21)22(26)24-18-10-9-11-19(16-18)32(28,29)25-14-7-3-4-8-15-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H,24,26)
InChIKeyPOXYWQGUNDYBRQ-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55883528) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID55883528
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Namemethyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H28N2O5S2/c1-17(23(27)30-2)31-21-13-6-5-12-20(21)22(26)24-18-10-9-11-19(16-18)32(28,29)25-14-7-3-4-8-15-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H,24,26)
InChIKeyPOXYWQGUNDYBRQ-UHFFFAOYSA-N
XLogP4.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 40986092
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 41188393
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
2-methyl-6-phenyl-N-(3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 27006276
2-(2-methoxyethylsulfanyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3158240
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (CID 55883528) is methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is POXYWQGUNDYBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-17(23(27)30-2)31-21-13-6-5-12-20(21)22(26)24-18-10-9-11-19(16-18)32(28,29)25-14-7-3-4-8-15-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 476.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55883528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).