4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C29H42N4O3S — CID 153391541

IUPAC4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCCCC(CC)CCCS(=O)(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)c1
InChIInChI=1S/C29H42N4O3S/c1-5-10-22(6-2)11-8-18-37(35,36)25-13-7-12-24(20-25)32-27-15-14-23(19-26(27)21(3)4)28(34)33-29-30-16-9-17-31-29/h7,12-15,19-22,32H,5-6,8-11,16-18H2,1-4H3,(H2,30,31,33,34)
InChIKeyJNDKUUURIJLGFT-UHFFFAOYSA-N
MW526.75 g/mol
LogP6.01
Rot. Bonds12

About 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 153391541) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID153391541
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Name4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCCCC(CC)CCCS(=O)(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)c1
InChIInChI=1S/C29H42N4O3S/c1-5-10-22(6-2)11-8-18-37(35,36)25-13-7-12-24(20-25)32-27-15-14-23(19-26(27)21(3)4)28(34)33-29-30-16-9-17-31-29/h7,12-15,19-22,32H,5-6,8-11,16-18H2,1-4H3,(H2,30,31,33,34)
InChIKeyJNDKUUURIJLGFT-UHFFFAOYSA-N
XLogP6.01
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 153391541) is 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is CCCC(CC)CCCS(=O)(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)c1.
What is the InChIKey of 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is JNDKUUURIJLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-5-10-22(6-2)11-8-18-37(35,36)25-13-7-12-24(20-25)32-27-15-14-23(19-26(27)21(3)4)28(34)33-29-30-16-9-17-31-29/h7,12-15,19-22,32H,5-6,8-11,16-18H2,1-4H3,(H2,30,31,33,34).
What are the key properties of 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 526.75 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 153391541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).