2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide

C20H27Cl2NO3S2 — CID 15952327

IUPAC2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C20H27Cl2NO3S2/c21-17-9-16(18(22)27-17)19(24)23-12-20(10-13-1-2-13)7-5-15(6-8-20)28(25,26)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,23,24)
InChIKeySSXXNAOMFSJPAM-UHFFFAOYSA-N
MW464.48 g/mol
LogP5.34
Rot. Bonds8

About 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide

2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide (PubChem CID 15952327) has the molecular formula C20H27Cl2NO3S2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide
PubChem CID15952327
Molecular FormulaC20H27Cl2NO3S2
Molecular Weight464.48 g/mol
Exact Mass463.08
IUPAC Name2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C20H27Cl2NO3S2/c21-17-9-16(18(22)27-17)19(24)23-12-20(10-13-1-2-13)7-5-15(6-8-20)28(25,26)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,23,24)
InChIKeySSXXNAOMFSJPAM-UHFFFAOYSA-N
XLogP5.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide (CID 15952327) is 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The InChIKey is SSXXNAOMFSJPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2NO3S2/c21-17-9-16(18(22)27-17)19(24)23-12-20(10-13-1-2-13)7-5-15(6-8-20)28(25,26)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,23,24).
What are the key properties of 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide?
2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 15952327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).