N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

C27H31F3N4O5S — CID 71245648

IUPACN-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](NCC2CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3S.C2HF3O2/c1-29-15-25(27-17-29)33(30,31)28-14-20-9-10-24-22(12-20)21(11-18-5-3-2-4-6-18)23(16-32-24)26-13-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,12,15,17,19,21,23,26,28H,7-8,11,13-14,16H2,1H3;(H,6,7)/t21-,23+;/m0./s1
InChIKeyZMQFOSJQSXDRHE-ITOBZAKTSA-N
MW580.63 g/mol
LogP3.62
Rot. Bonds9

About N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71245648) has the molecular formula C27H31F3N4O5S and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71245648
Molecular FormulaC27H31F3N4O5S
Molecular Weight580.63 g/mol
Exact Mass580.20
IUPAC NameN-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](NCC2CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O3S.C2HF3O2/c1-29-15-25(27-17-29)33(30,31)28-14-20-9-10-24-22(12-20)21(11-18-5-3-2-4-6-18)23(16-32-24)26-13-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,12,15,17,19,21,23,26,28H,7-8,11,13-14,16H2,1H3;(H,6,7)/t21-,23+;/m0./s1
InChIKeyZMQFOSJQSXDRHE-ITOBZAKTSA-N
XLogP3.62
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 71245648) is N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](NCC2CC2)CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZMQFOSJQSXDRHE-ITOBZAKTSA-N. The full InChI is InChI=1S/C25H30N4O3S.C2HF3O2/c1-29-15-25(27-17-29)33(30,31)28-14-20-9-10-24-22(12-20)21(11-18-5-3-2-4-6-18)23(16-32-24)26-13-19-7-8-19;3-2(4,5)1(6)7/h2-6,9-10,12,15,17,19,21,23,26,28H,7-8,11,13-14,16H2,1H3;(H,6,7)/t21-,23+;/m0./s1.
What are the key properties of N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.63 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71245648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).