(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C28H34ClN3O5S — CID 142601868

IUPAC(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1cc(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN(C)S(C)(=O)=O)CC4)cc32)c1
InChIInChI=1S/C28H34ClN3O5S/c1-19-13-20(15-24(29)14-19)18-37-28(34)31(3)26-8-7-22-5-6-23(16-25(22)26)21-9-11-32(12-10-21)27(33)17-30(2)38(4,35)36/h5-6,9,13-16,26H,7-8,10-12,17-18H2,1-4H3
InChIKeyMVVLVXADFABTJA-UHFFFAOYSA-N
MW560.12 g/mol
LogP4.41
Rot. Bonds7

About (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601868) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142601868
Molecular FormulaC28H34ClN3O5S
Molecular Weight560.12 g/mol
Exact Mass559.19
IUPAC Name(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1cc(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN(C)S(C)(=O)=O)CC4)cc32)c1
InChIInChI=1S/C28H34ClN3O5S/c1-19-13-20(15-24(29)14-19)18-37-28(34)31(3)26-8-7-22-5-6-23(16-25(22)26)21-9-11-32(12-10-21)27(33)17-30(2)38(4,35)36/h5-6,9,13-16,26H,7-8,10-12,17-18H2,1-4H3
InChIKeyMVVLVXADFABTJA-UHFFFAOYSA-N
XLogP4.41
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601868) is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is Cc1cc(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN(C)S(C)(=O)=O)CC4)cc32)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is MVVLVXADFABTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c1-19-13-20(15-24(29)14-19)18-37-28(34)31(3)26-8-7-22-5-6-23(16-25(22)26)21-9-11-32(12-10-21)27(33)17-30(2)38(4,35)36/h5-6,9,13-16,26H,7-8,10-12,17-18H2,1-4H3.
What are the key properties of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 560.12 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-[methyl(methylsulfonyl)amino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).