N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide

C27H45N5O3S — CID 67129913

IUPACN-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCC1CCCCC1)c1nc(COCc2ccccc2)n(C)n1
InChIInChI=1S/C27H45N5O3S/c1-4-32(5-2)19-12-20-36(33,34)30-25(18-17-23-13-8-6-9-14-23)27-28-26(31(3)29-27)22-35-21-24-15-10-7-11-16-24/h7,10-11,15-16,23,25,30H,4-6,8-9,12-14,17-22H2,1-3H3/t25-/m1/s1
InChIKeyCQXIRLZHAAJUPD-RUZDIDTESA-N
MW519.76 g/mol
LogP4.58
Rot. Bonds16

About N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide

N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide (PubChem CID 67129913) has the molecular formula C27H45N5O3S and a molecular weight of 519.76 g/mol. Its IUPAC name is N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide
PubChem CID67129913
Molecular FormulaC27H45N5O3S
Molecular Weight519.76 g/mol
Exact Mass519.32
IUPAC NameN-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCC1CCCCC1)c1nc(COCc2ccccc2)n(C)n1
InChIInChI=1S/C27H45N5O3S/c1-4-32(5-2)19-12-20-36(33,34)30-25(18-17-23-13-8-6-9-14-23)27-28-26(31(3)29-27)22-35-21-24-15-10-7-11-16-24/h7,10-11,15-16,23,25,30H,4-6,8-9,12-14,17-22H2,1-3H3/t25-/m1/s1
InChIKeyCQXIRLZHAAJUPD-RUZDIDTESA-N
XLogP4.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.76
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide (CID 67129913) is N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCC1CCCCC1)c1nc(COCc2ccccc2)n(C)n1.
What is the InChIKey of N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide?
The InChIKey is CQXIRLZHAAJUPD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H45N5O3S/c1-4-32(5-2)19-12-20-36(33,34)30-25(18-17-23-13-8-6-9-14-23)27-28-26(31(3)29-27)22-35-21-24-15-10-7-11-16-24/h7,10-11,15-16,23,25,30H,4-6,8-9,12-14,17-22H2,1-3H3/t25-/m1/s1.
What are the key properties of N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide?
N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide has a molecular weight of 519.76 g/mol, XLogP of 4.58, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide is sourced from PubChem (CID 67129913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).