N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C26H30N4O5S — CID 146503397

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccnc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H30N4O5S/c1-26(2,3)30-36(33,34)22-13-9-20(10-14-22)28-25(32)23(16-18-7-11-21(35-4)12-8-18)29-24(31)19-6-5-15-27-17-19/h5-15,17,23,30H,16H2,1-4H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyVTVSDXFHFWCXGW-QHCPKHFHSA-N
MW510.62 g/mol
LogP3.15
Rot. Bonds9

About N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 146503397) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID146503397
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccnc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H30N4O5S/c1-26(2,3)30-36(33,34)22-13-9-20(10-14-22)28-25(32)23(16-18-7-11-21(35-4)12-8-18)29-24(31)19-6-5-15-27-17-19/h5-15,17,23,30H,16H2,1-4H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyVTVSDXFHFWCXGW-QHCPKHFHSA-N
XLogP3.15
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 146503397) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide is COc1ccc(C[C@H](NC(=O)c2cccnc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is VTVSDXFHFWCXGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-26(2,3)30-36(33,34)22-13-9-20(10-14-22)28-25(32)23(16-18-7-11-21(35-4)12-8-18)29-24(31)19-6-5-15-27-17-19/h5-15,17,23,30H,16H2,1-4H3,(H,28,32)(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146503397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).