N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide

C28H36N2O3S2 — CID 11977594

IUPACN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCCC3)s2)c1
InChIInChI=1S/C28H36N2O3S2/c1-21(18-22-10-5-3-4-6-11-22)29-20-24-12-7-8-15-26(24)30-35(31,32)28-17-16-27(34-28)23-13-9-14-25(19-23)33-2/h7-9,12-17,19,21-22,29-30H,3-6,10-11,18,20H2,1-2H3/t21-/m0/s1
InChIKeyQPXFCUAZNYGMLE-NRFANRHFSA-N
MW512.74 g/mol
LogP7.06
Rot. Bonds10

About N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide

N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide (PubChem CID 11977594) has the molecular formula C28H36N2O3S2 and a molecular weight of 512.74 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide
PubChem CID11977594
Molecular FormulaC28H36N2O3S2
Molecular Weight512.74 g/mol
Exact Mass512.22
IUPAC NameN-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCCC3)s2)c1
InChIInChI=1S/C28H36N2O3S2/c1-21(18-22-10-5-3-4-6-11-22)29-20-24-12-7-8-15-26(24)30-35(31,32)28-17-16-27(34-28)23-13-9-14-25(19-23)33-2/h7-9,12-17,19,21-22,29-30H,3-6,10-11,18,20H2,1-2H3/t21-/m0/s1
InChIKeyQPXFCUAZNYGMLE-NRFANRHFSA-N
XLogP7.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide (CID 11977594) is N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide is COc1cccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCCC3)s2)c1.
What is the InChIKey of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide?
The InChIKey is QPXFCUAZNYGMLE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N2O3S2/c1-21(18-22-10-5-3-4-6-11-22)29-20-24-12-7-8-15-26(24)30-35(31,32)28-17-16-27(34-28)23-13-9-14-25(19-23)33-2/h7-9,12-17,19,21-22,29-30H,3-6,10-11,18,20H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide?
N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide has a molecular weight of 512.74 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]-5-(3-methoxyphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 11977594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).