N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide

C32H32N2O4S — CID 137399822

IUPACN-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3Cc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C32H32N2O4S/c1-4-39(36,37)27-15-12-23(13-16-27)20-33-32(35)25-14-17-31-29(19-25)28-10-5-6-11-30(28)34(31)21-24-8-7-9-26(18-24)38-22(2)3/h5-19,22H,4,20-21H2,1-3H3,(H,33,35)
InChIKeyIJBQKPZZIFMTEK-UHFFFAOYSA-N
MW540.69 g/mol
LogP6.35
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide (PubChem CID 137399822) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide
PubChem CID137399822
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3Cc2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C32H32N2O4S/c1-4-39(36,37)27-15-12-23(13-16-27)20-33-32(35)25-14-17-31-29(19-25)28-10-5-6-11-30(28)34(31)21-24-8-7-9-26(18-24)38-22(2)3/h5-19,22H,4,20-21H2,1-3H3,(H,33,35)
InChIKeyIJBQKPZZIFMTEK-UHFFFAOYSA-N
XLogP6.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 175128934
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CID 20940123
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CID 71109704
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CID 43911104
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide (CID 137399822) is N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3Cc2cccc(OC(C)C)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide?
The InChIKey is IJBQKPZZIFMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-4-39(36,37)27-15-12-23(13-16-27)20-33-32(35)25-14-17-31-29(19-25)28-10-5-6-11-30(28)34(31)21-24-8-7-9-26(18-24)38-22(2)3/h5-19,22H,4,20-21H2,1-3H3,(H,33,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide is sourced from PubChem (CID 137399822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).